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

• ChemBase编号: 771868
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(=O)n(c2c(n1CC1CNCC1)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)CC1CNCC1)CC
• InChI: InChI=1S/C17H24N4O3/c1-3-13(4-2)21-15-14(7-12(9-19-15)16(22)23)20(17(21)24)10-11-5-6-18-8-11/h7,9,11,13,18H,3-6,8,10H2,1-2H3,(H,22,23)
• InChIKey: JTRGPUPTXKPYDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7185018
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68783855
• LogD (pH = 7.4): -0.68214315
• Log P: -0.6821728
• 摩尔折射率: 90.1294 cm^3
• 极化性: 34.441463 Å^3
• 极化表面积: 85.77 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: -0.2
• LOG S: -2.77
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 6