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113775-47-6 分子结构
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5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole

ChemBase编号:515
分子式:C13H16N2
平均质量:200.27954
单一同位素质量:200.13134852
SMILES和InChIs

SMILES:
[nH]1c(C(c2c(c(ccc2)C)C)C)cnc1
Canonical SMILES:
Cc1cccc(c1C)C(c1cnc[nH]1)C
InChI:
InChI=1S/C13H16N2/c1-9-5-4-6-12(10(9)2)11(3)13-7-14-8-15-13/h4-8,11H,1-3H3,(H,14,15)
InChIKey:
CUHVIMMYOGQXCV-UHFFFAOYSA-N

引用这个纪录

CBID:515 http://www.chembase.cn/molecule-515.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
5-[1-(2,3-dimethylphenyl)ethyl]-1H-imidazole
IUPAC传统名
dexmedetomidine
商标名
PRECEDEX
别名
Medetomidina [Spanish]
Medetomidine
Medetomidinum [Latin]
Dexmedetomidine
CAS号
113775-47-6
PubChem SID
160963978
PubChem CID
68602

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 DB00633 external link
PubChem 68602 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 13.1336355  质子受体
质子供体 LogD (pH = 5.5) 2.5437615 
LogD (pH = 7.4) 2.9845104  Log P 3.102479 
摩尔折射率 63.3355 cm3 极化性 23.891598 Å3
极化表面积 28.68 Å2 可自由旋转的化学键
里宾斯基五规则 true 
Log P 2.96  LOG S -3.03 
溶解度 1.85e-01 g/l 

分子性质

分子性质

理化性质 生物活性(PubChem)
溶解度
Freely soluble in water expand 查看数据来源
疏水性(logP)
2.8 expand 查看数据来源

详细说明

详细说明

DrugBank DrugBank
DrugBank -  DB00633 external link
Item Information
Drug Groups approved
Description An agonist of receptors, adrenergic alpha-2 that is used in veterinary medicine for its analgesic and sedative properties. It is the racemate of dexmedetomidine. [PubChem]
Indication For sedation of initially intubated and mechanically ventilated patients during treatment in an intensive care setting, also used in pain relief; anxiety reduction and analgesia
Pharmacology Dexmedetomidine activates 2-adrenoceptors, and causes the decrease of sympathetic tone, with attenuation of the neuroendocrine and hemodynamic responses to anesthesia and surgery; it reduces anesthetic and opioid requirements; and causes sedation and analgesia.
Affected Organisms
Humans and other mammals
Biotransformation Hepatic
Half Life 2 hours
Protein Binding 94%
Elimination A mass balance study demonstrated that after nine days an average of 95% of the radioactivity, following intravenous administration of radiolabeled dexmedetomidine, was recovered in the urine and 4% in the feces. Fractionation of the radioactivity excreted in urine demonstrated that products of N-glucuronidation accounted for approximately 34% of the cumulative urinary excretion. The majority of metabolites are excreted in the urine.
Distribution * 118 L
Clearance * 39 L/h [Healthy volunteers receiving IV infusion (0.2-0.7 mcg/kg/hr)]
External Links
Wikipedia
RxList

参考文献

参考文献

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专利

专利

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