1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid

• ChemBase编号: 352318
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1c(c(c(cn1)C)OC)C)CC(C)C
• Canonical SMILES: COc1c(C)cnc(c1C)Cn1c(=O)n(c2c1cc(cn2)C(=O)O)CC(C)C
• InChI: InChI=1S/C20H24N4O4/c1-11(2)9-24-18-16(6-14(8-22-18)19(25)26)23(20(24)27)10-15-13(4)17(28-5)12(3)7-21-15/h6-8,11H,9-10H2,1-5H3,(H,25,26)
• InChIKey: OLKMCGRDQKALQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(2-methylpropyl)-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-3-(2-methylpropyl)-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-isobutyl-1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7181487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2880999
• LogD (pH = 7.4): 0.45323384
• Log P: 1.3209908
• 摩尔折射率: 103.8627 cm^3
• 极化性: 39.191784 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.08
• 极化表面积: 99.24 Å^2
• 可自由旋转的化学键: 6