ethyl 3-(1-{2-[({4-[(1E)-amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate

• ChemBase编号: 72867
• 分子式: C34H41N7O5
• 平均质量: 627.73324
• 单一同位素质量: 627.31691745
• SMILES: c1(ccc(cc1)NCc1n(c2c(n1)cc(cc2)C(=O)N(CCC(=O)OCC)c1ccccn1)C)/C(=N\C(=O)OCCCCCC)/N
• Canonical SMILES: CCCCCCOC(=O)/N=C(\c1ccc(cc1)NCc1nc2c(n1C)ccc(c2)C(=O)N(c1ccccn1)CCC(=O)OCC)/N
• InChI: InChI=1S/C34H41N7O5/c1-4-6-7-10-21-46-34(44)39-32(35)24-12-15-26(16-13-24)37-23-30-38-27-22-25(14-17-28(27)40(30)3)33(43)41(20-18-31(42)45-5-2)29-11-8-9-19-36-29/h8-9,11-17,19,22,37H,4-7,10,18,20-21,23H2,1-3H3,(H2,35,39,44)
• InChIKey: KSGXQBZTULBEEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(1-{2-[({4-[(1E)-amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate
• IUPAC传统名: ethyl 3-(1-{2-[({4-[(1E)-amino({[(hexyloxy)carbonyl]imino})methyl]phenyl}amino)methyl]-1-methyl-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoate
• 别名: Dabigatran etexilate; BIBR1048; BIBR-1048(Dabigatran etexilate)

登记号

• CAS号: 211915-06-9
• PubChem SID: 162037788
• PubChem CID: 9578572

理论计算性质

• Acid pKa: 17.890486
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 4.5836387
• LogD (pH = 7.4): 4.5932093
• Log P: 4.593333
• 摩尔折射率: 176.429 cm^3
• 极化性: 68.017624 Å^3
• 极化表面积: 154.03 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: -20°C

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S2154

Research Area: Venous thromboembolism, Acute coronary syndromes
Biological Activity:
BIBR-1048 (Dabigatran) is an anticoagulant from the class of the direct thrombin inhibitors. It is being studied for various clinical indications and in many cases it offers an alternative to warfarin as the preferred orally administered blood thinner since it does not require prothrombin time monitoring while offering similar results in terms of efficacy. [1]

参考文献

• http://en.wikipedia.org/wiki/Dabigatran