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

• ChemBase编号: 523068
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1[nH]c2c(c(=O)c1)cc(cc2C)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1cc(=O)c2c([nH]1)c(C)cc(c2)C
• InChI: InChI=1S/C19H20N4O3/c1-10-3-11(2)18-13(4-10)17(24)5-12(22-18)7-23-8-15-14(20-9-21-15)6-16(23)19(25)26/h3-5,9,16H,6-8H2,1-2H3,(H,20,21)(H,22,24)(H,25,26)
• InChIKey: UNPNYAVERULOPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1659021
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.083940856
• LogD (pH = 7.4): -0.6323171
• Log P: 0.07678519
• 摩尔折射率: 100.3633 cm^3
• 极化性: 36.54228 Å^3
• 极化表面积: 98.32 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: 5
• 质子供体: 3
• Log P: 3.24
• LOG S: -6.61
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3