3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 377713
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C13H17N5O3/c1-13(2)11(20)18(12(21)16-13)6-10(19)17-4-3-8-9(5-17)15-7-14-8/h7H,3-6H2,1-2H3,(H,14,15)(H,16,21)
• InChIKey: ABPMROMDWLTDGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 3-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-5,5-dimethylimidazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.288996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2192585
• LogD (pH = 7.4): -1.7046834
• Log P: -1.6879582
• 摩尔折射率: 73.1929 cm^3
• 极化性: 27.852787 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.04
• LOG S: -1.75
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2