HCID216210

Dabigatran

3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid

C25H25N7O3471.5 g/molCAS 211914-51-1

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IDENTITY

结构与身份

标准SMILES: Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21
InChIKey: YBSJFWOBGCMAKL-UHFFFAOYSA-N
分子式: C25H25N7O3
平均分子量: 471.5 g/mol
单同位素质量: 471.20188768

COMPUTED

结构计算性质

等待补全

XLogP: 1.7
极性表面积: 150 Å²
氢键供体: 4
氢键受体: 7
可旋转键: 9
重原子: 35
形式电荷: 0
复杂度: 757

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 102 条

Dabigatran211914-51-1BIBR-953Pradaxa (dabigatran)BIBR 953 ZWI0VM4M70GCBIBR-953-ZW3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acidCHEBI:70752DTXSID50175419N-((2-((p-Amidinoanilino)methyl)-1-methyl-5-benzimidazolyl)carbonyl)-N-2-pyridyl-beta-alaninebeta-Alanine, N-((2-(((4-(aminoiminomethyl)phenyl)amino)methyl)-1-methyl-1H-benzimidazol-5-yl)carbonyl)-N-2-pyridinyl-3-((2-(((4-carbamimidoylphenyl)amino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoic acid3-((2-((4-carbamimidoylanilino)methyl)-1-methylbenzimidazole-5-carbonyl)-pyridin-2-ylamino)propanoic acid3-[[2-[[(4-carbamimidoylphenyl)amino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acidBETA-ALANINE, N-[[2-[[[4-(AMINOIMINOMETHYL)PHENYL]AMINO]METHYL]-1-METHYL-1H-BENZIMIDAZOL-5-YL]CARBONYL]-N-2-PYRIDINYL-RefChem:54923Etexilate Mesylate, DabigatranMesylate, Dabigatran EtexilateDTXCID4097910

REACTIONS

参与反应

3 条

uspto-grants-2004_03 · 10.6084/m9.figshare.5104873.v1 · US06710055B2

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uspto-grants-2002_10 · 10.6084/m9.figshare.5104873.v1 · US06469039B1

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uspto-grants-2000_07 · 10.6084/m9.figshare.5104873.v1 · US06087380

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