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

• ChemBase编号: 778764
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: n1(c(=O)n(c2c1ncc(c2)C(=O)O)CCC(=O)N)C(CC)CC
• Canonical SMILES: CCC(n1c2ncc(cc2n(c1=O)CCC(=O)N)C(=O)O)CC
• InChI: InChI=1S/C15H20N4O4/c1-3-10(4-2)19-13-11(7-9(8-17-13)14(21)22)18(15(19)23)6-5-12(16)20/h7-8,10H,3-6H2,1-2H3,(H2,16,20)(H,21,22)
• InChIKey: MFGSAPVVFIGDNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.718498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78496444
• LogD (pH = 7.4): -2.3017893
• Log P: 0.99625736
• 摩尔折射率: 82.461 cm^3
• 极化性: 31.2441 Å^3
• 极化表面积: 116.83 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: 1.65
• LOG S: -2.94
• 极化表面积: 120.21 Å^2
• 可自由旋转的化学键: 7