3-(3-methylbutyl)-1-{[4-(methylcarbamoyl)phenyl]methyl}-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 652823
• 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)Cc1ccc(C(=O)NC)cc1)CCC(C)C
• Canonical SMILES: CNC(=O)c1ccc(cc1)Cn1c2cc(cnc2n(c1=O)CCC(C)C)C(=O)O
• InChI: InChI=1S/C21H24N4O4/c1-13(2)8-9-24-18-17(10-16(11-23-18)20(27)28)25(21(24)29)12-14-4-6-15(7-5-14)19(26)22-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,22,26)(H,27,28)
• InChIKey: SWSIUUIXPSADGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methylbutyl)-1-{[4-(methylcarbamoyl)phenyl]methyl}-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(3-methylbutyl)-1-{[4-(methylcarbamoyl)phenyl]methyl}-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-{4-[(methylamino)carbonyl]benzyl}-3-(3-methylbutyl)-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.718887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.89861244
• LogD (pH = 7.4): -0.61841285
• Log P: 2.6794837
• 摩尔折射率: 108.6493 cm^3
• 极化性: 40.550335 Å^3
• 极化表面积: 102.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.63
• 极化表面积: 106.22 Å^2
• 可自由旋转的化学键: 7