4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methoxyquinoline

• ChemBase编号: 834001
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: C(=O)(N1Cc2c([nH]cn2)CC1)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: COc1nc2ccccc2c(c1)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H16N4O2/c1-23-16-8-12(11-4-2-3-5-13(11)20-16)17(22)21-7-6-14-15(9-21)19-10-18-14/h2-5,8,10H,6-7,9H2,1H3,(H,18,19)
• InChIKey: HJFRURNOMQRAJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methoxyquinoline
• IUPAC传统名: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-2-methoxyquinoline
• 别名: 2-methoxy-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)quinoline

理论计算性质

JChem

• Acid pKa: 12.444683
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7531567
• LogD (pH = 7.4): 1.2676797
• Log P: 1.2843423
• 摩尔折射率: 85.9705 cm^3
• 极化性: 33.49626 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2
• 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: -2.44
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 2