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

• ChemBase编号: 604816
• 分子式: C21H18ClN5
• 平均质量: 375.85412
• 单一同位素质量: 375.12507328
• SMILES: c12C(N(Cc3nc4c(Cl)cccc4cc3)CCc1[nH]cn2)c1ccncc1
• Canonical SMILES: Clc1cccc2c1nc(cc2)CN1CCc2c(C1c1ccncc1)nc[nH]2
• InChI: InChI=1S/C21H18ClN5/c22-17-3-1-2-14-4-5-16(26-19(14)17)12-27-11-8-18-20(25-13-24-18)21(27)15-6-9-23-10-7-15/h1-7,9-10,13,21H,8,11-12H2,(H,24,25)
• InChIKey: WXTFNNQIYWCHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{[4-(pyridin-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 8-chloro-2-{[4-(pyridin-4-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• 别名: 8-chloro-2-[(4-pyridin-4-yl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)methyl]quinoline

理论计算性质

JChem

• Acid pKa: 12.938915
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0551598
• LogD (pH = 7.4): 2.8468096
• Log P: 2.8952339
• 摩尔折射率: 105.3483 cm^3
• 极化性: 42.01924 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.55
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3