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

• ChemBase编号: 342931
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: c1(=O)n(c2c(n1CC(=O)N(C)C)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)CC(=O)N(C)C)CC
• InChI: InChI=1S/C16H22N4O4/c1-5-11(6-2)20-14-12(7-10(8-17-14)15(22)23)19(16(20)24)9-13(21)18(3)4/h7-8,11H,5-6,9H2,1-4H3,(H,22,23)
• InChIKey: XKMWMXYFUFHYSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(dimethylcarbamoyl)methyl]-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-[(dimethylcarbamoyl)methyl]-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-[2-(dimethylamino)-2-oxoethyl]-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: 3.7182438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57485557
• LogD (pH = 7.4): -2.0915484
• Log P: 1.2065967
• 摩尔折射率: 87.555 cm^3
• 极化性: 33.07034 Å^3
• 极化表面积: 94.05 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: 1
• Log P: 2.23
• LOG S: -3.54
• 极化表面积: 97.43 Å^2
• 可自由旋转的化学键: 6