3-[5-(1H-imidazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 646154
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C1c2c([nH]cn2)CCN1Cc1ncc[nH]1
• Canonical SMILES: Cn1c(=O)c(cc2c1cccc2)C1N(CCc2c1nc[nH]2)Cc1ncc[nH]1
• InChI: InChI=1S/C20H20N6O/c1-25-16-5-3-2-4-13(16)10-14(20(25)27)19-18-15(23-12-24-18)6-9-26(19)11-17-21-7-8-22-17/h2-5,7-8,10,12,19H,6,9,11H2,1H3,(H,21,22)(H,23,24)
• InChIKey: GCPCSMSBRLDKJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[5-(1H-imidazol-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]-1-methylquinolin-2-one
• 别名: 3-[5-(1H-imidazol-2-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-yl]-1-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 12.447525
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.79518723
• LogD (pH = 7.4): 0.52487636
• Log P: 0.59452325
• 摩尔折射率: 103.2361 cm^3
• 极化性: 38.889385 Å^3
• 极化表面积: 80.91 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: 2
• Log P: 1.17
• LOG S: -2.83
• 极化表面积: 82.6 Å^2
• 可自由旋转的化学键: 3