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

• ChemBase编号: 680310
• 分子式: C14H17N5O2
• 平均质量: 287.31708
• 单一同位素质量: 287.13822481
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C14H17N5O2/c1-8-10(14(21)18-9(2)17-8)5-13(20)19-4-3-11-12(6-19)16-7-15-11/h7H,3-6H2,1-2H3,(H,15,16)(H,17,18,21)
• InChIKey: JASRCEJIHZUTAB-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)-2,6-dimethyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-2,6-dimethyl-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-[2-oxo-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)ethyl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.217207
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2594523
• LogD (pH = 7.4): -1.7505451
• Log P: -1.7280612
• 摩尔折射率: 77.7506 cm^3
• 极化性: 28.89195 Å^3
• 极化表面积: 90.45 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: -0.58
• LOG S: -2.11
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 2