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

• ChemBase编号: 691000
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H19N5O2/c1-3-13-18-9(2)10(15(22)19-13)6-14(21)20-5-4-11-12(7-20)17-8-16-11/h8H,3-7H2,1-2H3,(H,16,17)(H,18,19,22)
• InChIKey: WTJQEIQYVLXAJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-ethyl-5-(2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-2-oxoethyl)-6-methyl-3H-pyrimidin-4-one
• 别名: 2-ethyl-6-methyl-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: 9.187916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5589211
• LogD (pH = 7.4): -1.0504117
• Log P: -1.0275253
• 摩尔折射率: 82.3775 cm^3
• 极化性: 30.723928 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.05
• LOG S: -2.67
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3