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

• ChemBase编号: 411799
• 分子式: C20H24N4O5
• 平均质量: 400.42836
• 单一同位素质量: 400.17466989
• SMILES: c1(=O)n(c2c(n1Cc1oc(C(=O)N(C)C)cc1)cc(C(=O)O)cn2)C(CC)CC
• Canonical SMILES: CCC(n1c(=O)n(c2c1ncc(c2)C(=O)O)Cc1ccc(o1)C(=O)N(C)C)CC
• InChI: InChI=1S/C20H24N4O5/c1-5-13(6-2)24-17-15(9-12(10-21-17)19(26)27)23(20(24)28)11-14-7-8-16(29-14)18(25)22(3)4/h7-10,13H,5-6,11H2,1-4H3,(H,26,27)
• InChIKey: KEMIWJATILYUFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-2-oxo-3-(pentan-3-yl)-1H,2H,3H-imidazo[4,5-b]pyridine-6-carboxylic acid
• IUPAC传统名: 1-{[5-(dimethylcarbamoyl)furan-2-yl]methyl}-2-oxo-3-(pentan-3-yl)imidazo[4,5-b]pyridine-6-carboxylic acid
• 别名: 1-({5-[(dimethylamino)carbonyl]-2-furyl}methyl)-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: 3.7180972
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3095255
• LogD (pH = 7.4): -1.2072035
• Log P: 2.0909173
• 摩尔折射率: 105.6076 cm^3
• 极化性: 39.33684 Å^3
• 极化表面积: 107.19 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.67
• 极化表面积: 110.57 Å^2
• 可自由旋转的化学键: 7