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91-81-6 分子结构
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N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine

ChemBase编号:671
分子式:C16H21N3
平均质量:255.35804
单一同位素质量:255.17354769
SMILES和InChIs

SMILES:
N(CCN(C)C)(Cc1ccccc1)c1ncccc1
Canonical SMILES:
CN(CCN(c1ccccn1)Cc1ccccc1)C
InChI:
InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
InChIKey:
UFLGIAIHIAPJJC-UHFFFAOYSA-N

引用这个纪录

CBID:671 http://www.chembase.cn/molecule-671.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
N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine
IUPAC传统名
tripelennamine
商标名
Benzoxale
Cizaron
Dehistin
PBZ
Pbz-Sr
Piribenzil
Pyribenzamin
Pyribenzamine
Pyridbenzamine
Pyrinamine Base
Resistamine
Tonaril
Tripelannamine
Tripelenamine
Tripelennamin
Tripelennamina
Tripelennamine Hcl
Tripellenamine
Triplennamine
别名
Tripelennamine
CAS号
91-81-6
PubChem SID
46506125
160964134
PubChem CID
5587
ATC码
D04AA04
R06AC04
CHEMBL
1241
Chemspider ID
5385
DrugBank ID
DB00792
KEGG ID
D08645
美国药典/FDA物质标识码
3C5ORO99TY
维基百科标题
Tripelennamine
Medline Plus
a601044

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 价格

理论计算性质

理论计算性质

JChem ALOGPS 2.1
质子受体 质子供体
LogD (pH = 5.5) -0.067917235  LogD (pH = 7.4) 1.8188069 
Log P 3.2011924  摩尔折射率 81.2749 cm3
极化性 30.94271 Å3 极化表面积 19.37 Å2
可自由旋转的化学键 里宾斯基五规则 true 
Log P 3.05  LOG S -1.95 
溶解度 2.84e+00 g/l 

分子性质

分子性质

理化性质 药理学性质 生物活性(PubChem)
溶解度
587 mg/L expand 查看数据来源
疏水性(logP)
3.3 expand 查看数据来源
给药途径
Oral, Intravenous expand 查看数据来源
排泄
Renal expand 查看数据来源
半衰期
4-6 hours expand 查看数据来源
代谢
Hepatic hydroxylation and glucuronidation expand 查看数据来源
法定药品分级
Rx-only expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank Wikipedia Wikipedia
DrugBank -  DB00792 external link
Item Information
Drug Groups approved
Description A histamine H1 antagonist with low sedative action but frequent gastrointestinal irritation. It is used to treat asthma; HAY fever; urticaria; and rhinitis; and also in veterinary applications. Tripelennamine is administered by various routes, including topically. [PubChem]
Indication Used for the symptomatic relief of hypersensitivity reactions, coughs, and the common cold.
Pharmacology Used to treat the effects of colds and allergies. Tripelennamine is an antihistamine. Histamine, acting on H1-receptors, produces pruritis, vasodilatation, hypotension, flushing, headache, tachycardia, and bronchoconstriction. Histamine also increases vascular permeability and potentiates pain. Tripelennamine is a histamine H1 antagonist. It competes with histamine for the normal H1-receptor sites on effector cells of the gastrointestinal tract, blood vessels and respiratory tract. It provides effective, temporary relief of sneezing, watery and itchy eyes, and runny nose due to hay fever and other upper respiratory allergies.
Toxicity Symptoms of overdose include clumsiness or unsteadiness, convulsions, drowsiness, dryness of mouth, nose, or throat, feeling faint, flushing or redness of face, hallucinations, muscle spasms (especially of neck and back), restlessness, shortness of breath or troubled breathing, shuffling walk, tic-like movements of head and face, trembling and shaking of hands and trouble in sleeping.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Absorption Well absorbed in the digestive tract.
External Links
Wikipedia
Drugs.com

参考文献

参考文献

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专利

专利

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