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

• ChemBase编号: 606771
• 分子式: C13H15N5O3
• 平均质量: 289.2899
• 单一同位素质量: 289.11748937
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1Cc2c([nH]cn2)CC1)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C13H15N5O3/c1-17-12(20)8(5-14-13(17)21)4-11(19)18-3-2-9-10(6-18)16-7-15-9/h5,7H,2-4,6H2,1H3,(H,14,21)(H,15,16)
• InChIKey: KWINSOKKGMQXEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.552377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5839744
• LogD (pH = 7.4): -2.0696347
• Log P: -2.052665
• 摩尔折射率: 73.4478 cm^3
• 极化性: 27.60222 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: -0.65
• LOG S: -2.06
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 2