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

• ChemBase编号: 704959
• 分子式: C20H19ClN6
• 平均质量: 378.85806
• 单一同位素质量: 378.13597232
• SMILES: C1(c2c([nH]cn2)CCN1Cc1nc2c(cc(cc2)Cl)cc1)c1n(ccn1)C
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)CN1CCc2c(C1c1nccn1C)nc[nH]2
• InChI: InChI=1S/C20H19ClN6/c1-26-9-7-22-20(26)19-18-17(23-12-24-18)6-8-27(19)11-15-4-2-13-10-14(21)3-5-16(13)25-15/h2-5,7,9-10,12,19H,6,8,11H2,1H3,(H,23,24)
• InChIKey: WBUYVXXAQAFYGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{[4-(1-methyl-1H-imidazol-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• IUPAC传统名: 6-chloro-2-{[4-(1-methylimidazol-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}quinoline
• 别名: 6-chloro-2-{[4-(1-methyl-1H-imidazol-2-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: 12.9024935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4781762
• LogD (pH = 7.4): 2.5462427
• Log P: 2.5956573
• 摩尔折射率: 104.8339 cm^3
• 极化性: 41.456734 Å^3
• 极化表面积: 62.63 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: 1.16
• LOG S: -1.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 3