2-(8-methoxy-2-methylquinolin-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 697537
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1nc2c([nH]1)CCNC2C(=O)O
• InChI: InChI=1S/C18H18N4O3/c1-9-3-4-10-11(5-6-13(25-2)14(10)20-9)17-21-12-7-8-19-16(18(23)24)15(12)22-17/h3-6,16,19H,7-8H2,1-2H3,(H,21,22)(H,23,24)
• InChIKey: ILHCVRFJTSHMJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methoxy-2-methylquinolin-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-(8-methoxy-2-methylquinolin-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-(8-methoxy-2-methylquinolin-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7465945
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.1419173
• LogD (pH = 7.4): -1.1390687
• Log P: -1.1060942
• 摩尔折射率: 101.0938 cm^3
• 极化性: 36.896492 Å^3
• 极化表面积: 100.13 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: 6
• 质子供体: 3
• Log P: 0.53
• LOG S: -4.19
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 3