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

• ChemBase编号: 650727
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)C)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)C)CC
• InChI: InChI=1S/C13H17N3O3/c1-4-9(5-2)16-11-10(15(3)13(16)19)6-8(7-14-11)12(17)18/h6-7,9H,4-5H2,1-3H3,(H,17,18)
• InChIKey: RCHQUZSYYIJVKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7186139
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.307088
• LogD (pH = 7.4): -1.2097974
• Log P: 2.088204
• 摩尔折射率: 69.8548 cm^3
• 极化性: 26.300602 Å^3
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.17
• 极化表面积: 77.12 Å^2
• 可自由旋转的化学键: 4