2-(2-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyridine

• ChemBase编号: 327227
• 分子式: C20H19N5S
• 平均质量: 361.46336
• 单一同位素质量: 361.13611663
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cscc1)Cc1n(c2ncccc2)ccc1
• Canonical SMILES: c1ccc(nc1)n1cccc1CN1CCc2c(C1c1cscc1)nc[nH]2
• InChI: InChI=1S/C20H19N5S/c1-2-8-21-18(5-1)25-9-3-4-16(25)12-24-10-6-17-19(23-14-22-17)20(24)15-7-11-26-13-15/h1-5,7-9,11,13-14,20H,6,10,12H2,(H,22,23)
• InChIKey: ZCRVGLOIDZMHSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[4-(thiophen-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrrol-1-yl)pyridine
• IUPAC传统名: 2-(2-{[4-(thiophen-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyrrol-1-yl)pyridine
• 别名: 5-[(1-pyridin-2-yl-1H-pyrrol-2-yl)methyl]-4-(3-thienyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.938593
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2548535
• LogD (pH = 7.4): 3.2354577
• Log P: 3.308482
• 摩尔折射率: 114.1936 cm^3
• 极化性: 39.465576 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.49
• LOG S: -2.1
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 4