5-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 831706
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2C)C)CN1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)cc(c(=O)[nH]2)CN1CCc2c(C1C(=O)O)nc[nH]2
• InChI: InChI=1S/C19H20N4O3/c1-10-5-11(2)15-12(6-10)7-13(18(24)22-15)8-23-4-3-14-16(21-9-20-14)17(23)19(25)26/h5-7,9,17H,3-4,8H2,1-2H3,(H,20,21)(H,22,24)(H,25,26)
• InChIKey: IHRXKUBDRZYPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(6,8-dimethyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(6,8-dimethyl-2-oxo-1,2-dihydro-3-quinolinyl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.6861266
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.34516388
• LogD (pH = 7.4): -0.4380547
• Log P: -0.22425443
• 摩尔折射率: 99.543 cm^3
• 极化性: 36.544598 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: 1.48
• LOG S: -5.1
• 极化表面积: 102.08 Å^2
• 可自由旋转的化学键: 3