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

• ChemBase编号: 361183
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ncccc1C)CC(C)C
• Canonical SMILES: CC(Cn1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ncccc1C)C
• InChI: InChI=1S/C18H20N4O3/c1-11(2)9-22-16-15(7-13(8-20-16)17(23)24)21(18(22)25)10-14-12(3)5-4-6-19-14/h4-8,11H,9-10H2,1-3H3,(H,23,24)
• InChIKey: HEPLEWVIEHCEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-1-[(3-methylpyridin-2-yl)methyl]-2-oxo-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 3-(2-methylpropyl)-1-[(3-methylpyridin-2-yl)methyl]-2-oxoimidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 3-isobutyl-1-[(3-methylpyridin-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: 3.6709375
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.84938604
• LogD (pH = 7.4): -0.6518851
• Log P: 1.5383824
• 摩尔折射率: 92.3583 cm^3
• 极化性: 34.89182 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -2.67
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 5