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

• ChemBase编号: 646954
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: OC(=O)C1NCCc2c1nc([nH]2)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C17H16N4O2/c1-9-4-5-11(10-3-2-7-18-13(9)10)16-20-12-6-8-19-15(17(22)23)14(12)21-16/h2-5,7,15,19H,6,8H2,1H3,(H,20,21)(H,22,23)
• InChIKey: PEPCLTHVIIYUSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(8-methylquinolin-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-(8-methylquinolin-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-(8-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: 1.2229258
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.6175067
• LogD (pH = 7.4): -0.5977825
• Log P: -0.5683347
• 摩尔折射率: 95.0803 cm^3
• 极化性: 34.381214 Å^3
• 极化表面积: 90.9 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: 5
• 质子供体: 3
• Log P: 0.52
• LOG S: -3.96
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 2