4-(5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine

• ChemBase编号: 618339
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: N1(C(=O)c2[nH]c3c(c2)scc3)C(c2c(nc[nH]2)CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccncc1)[nH]cn2)c1cc2c([nH]1)ccs2
• InChI: InChI=1S/C18H15N5OS/c24-18(14-9-15-12(22-14)4-8-25-15)23-7-3-13-16(21-10-20-13)17(23)11-1-5-19-6-2-11/h1-2,4-6,8-10,17,22H,3,7H2,(H,20,21)
• InChIKey: XZTFHZAXYSIHGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• IUPAC传统名: 4-(5-{4H-thieno[3,2-b]pyrrole-5-carbonyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)pyridine
• 别名: 4-pyridin-4-yl-5-(4H-thieno[3,2-b]pyrrol-5-ylcarbonyl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.789285
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6572725
• LogD (pH = 7.4): 1.3156852
• Log P: 1.3388333
• 摩尔折射率: 95.0863 cm^3
• 极化性: 36.906788 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -1.58
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2