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51481-61-9 分子结构
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(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine

ChemBase编号:384
分子式:C10H16N6S
平均质量:252.33924
单一同位素质量:252.11571554
SMILES和InChIs

SMILES:
S(Cc1nc[nH]c1C)CCN/C(=N/C)/NC#N
Canonical SMILES:
N#CN/C(=N\C)/NCCSCc1nc[nH]c1C
InChI:
InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)
InChIKey:
AQIXAKUUQRKLND-UHFFFAOYSA-N

引用这个纪录

CBID:384 http://www.chembase.cn/molecule-384.html

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名称和登记号

名称和登记号

名称 登记号
IUPAC标准名
(Z)-1-cyano-2-methyl-3-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)guanidine
IUPAC传统名
tagamet HB
商标名
Acibilin
Acinil
Cimal
Cimetag
Cimetum
Dyspamet
Edalene
Eureceptor
Gastromet
Peptol
Tagamet
Tagamet HB
Tagamet HB 200
Tametin
Tratul
Ulcedin
Ulcedine
Ulcerfen
Ulcimet
Ulcofalk
Ulcomedina
Ulcomet
Ulhys
别名
Cimetidine Hcl
Cimetidine A/AB
Cimetidine
CAS号
51481-61-9
PubChem SID
160963847
46505360
PubChem CID
2756

数据来源

数据来源

所有数据来源 商品来源 非商品来源
数据来源 数据ID
DrugBank DB00501 external link
PubChem 2756 external link
数据来源 数据ID 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
Acid pKa 13.3825  质子受体
质子供体 LogD (pH = 5.5) -1.0659736 
LogD (pH = 7.4) -0.21997932  Log P -0.109356105 
摩尔折射率 70.3171 cm3 极化性 25.88721 Å3
极化表面积 88.89 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 0.44  LOG S -2.49 
溶解度 8.16e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
0.5 g/100 mL expand 查看数据来源
疏水性(logP)
1 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00501 external link
Item Information
Drug Groups approved
Description A histamine congener, it competitively inhibits histamine binding to histamine H2 receptors. Cimetidine has a range of pharmacological actions. It inhibits gastric acid secretion, as well as pepsin and gastrins output. It also blocks the activity of cytochrome P-450 which might explain proposals for use in neoadjuvant therapy. [PubChem]
Indication For the treatment and the management of acid-reflux disorders (GERD), peptic ulcer disease, heartburn, and acid indigestion.
Pharmacology Cimetidine is a histamine H2-receptor antagonist. It reduces basal and nocturnal gastric acid secretion and a reduction in gastric volume, acidity, and amount of gastric acid released in response to stimuli including food, caffeine, insulin, betazole, or pentagastrin. It is used to treat gastrointestinal disorders such as gastric or duodenal ulcer, gastroesophageal reflux disease, and pathological hypersecretory conditions. Cimetidine inhibits many of the isoenzymes of the hepatic CYP450 enzyme system. Other actions of Cimetidine include an increase in gastric bacterial flora such as nitrate-reducing organisms.
Toxicity Symptoms of overdose include nausea, vomiting, diarrhea, increased saliva production, difficulty breathing, and a fast heartbeat.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Absorption Rapid 60-70%
Half Life 2 hours
Protein Binding 15-20%
Elimination The principal route of excretion of cimetidine is the urine.
References
Michnovicz JJ, Galbraith RA: Cimetidine inhibits catechol estrogen metabolism in women. Metabolism. 1991 Feb;40(2):170-4. [Pubmed]
External Links
Wikipedia
RxList
Drugs.com

参考文献

参考文献

供应商提供 Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • Michnovicz JJ, Galbraith RA: Cimetidine inhibits catechol estrogen metabolism in women. Metabolism. 1991 Feb;40(2):170-4. Pubmed
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专利

专利

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

互联网资源

互联网资源

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