1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 400002
• 分子式: C21H24N4O4
• 平均质量: 396.43966
• 单一同位素质量: 396.17975527
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1c(c(ccc1)C)C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)Nc1cccc(c1C)C)C
• InChI: InChI=1S/C21H24N4O4/c1-12(2)10-25-19-17(8-15(9-22-19)20(27)28)24(21(25)29)11-18(26)23-16-7-5-6-13(3)14(16)4/h5-9,12H,10-11H2,1-4H3,(H,23,26)(H,27,28)
• InChIKey: QAXGSYDOVFXXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-{[(2,3-dimethylphenyl)carbamoyl]methyl}-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-{2-[(2,3-dimethylphenyl)amino]-2-oxoethyl}-3-isobutyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7187054
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6721828
• LogD (pH = 7.4): 0.15518175
• Log P: 3.4532073
• 摩尔折射率: 109.8279 cm^3
• 极化性: 40.605846 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.51
• LOG S: -5.09
• 极化表面积: 106.22 Å^2
• 可自由旋转的化学键: 6