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

• ChemBase编号: 829559
• 分子式: C18H18ClN5
• 平均质量: 339.82202
• 单一同位素质量: 339.12507328
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)Cc1c(nccc1)N
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)Cc1cccnc1N
• InChI: InChI=1S/C18H18ClN5/c19-14-5-3-12(4-6-14)18-22-15-7-9-24(11-16(15)23-18)10-13-2-1-8-21-17(13)20/h1-6,8H,7,9-11H2,(H2,20,21)(H,22,23)
• InChIKey: MOSWGPXBPWKWTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-2-amine
• IUPAC传统名: 3-{[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}pyridin-2-amine
• 别名: 3-{[2-(4-chlorophenyl)-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: 12.252844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2942185
• LogD (pH = 7.4): 2.4449084
• Log P: 2.5099797
• 摩尔折射率: 107.7068 cm^3
• 极化性: 37.184097 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: 1.95
• LOG S: -2.33
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 3