3-{[4-(4-chloro-2-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-2-amine

• ChemBase编号: 761766
• 分子式: C18H17ClFN5
• 平均质量: 357.8124832
• 单一同位素质量: 357.11565147
• SMILES: N1(C(c2c([nH]cn2)CC1)c1c(cc(cc1)Cl)F)Cc1c(nccc1)N
• Canonical SMILES: Clc1ccc(c(c1)F)C1N(CCc2c1nc[nH]2)Cc1cccnc1N
• InChI: InChI=1S/C18H17ClFN5/c19-12-3-4-13(14(20)8-12)17-16-15(23-10-24-16)5-7-25(17)9-11-2-1-6-22-18(11)21/h1-4,6,8,10,17H,5,7,9H2,(H2,21,22)(H,23,24)
• InChIKey: KSYRNCJDNHSSNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.937707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4916997
• LogD (pH = 7.4): 2.5150585
• Log P: 2.5643408
• 摩尔折射率: 97.1795 cm^3
• 极化性: 36.194736 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -1.69
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3