2-methyl-6-oxo-N-[1-(pyridin-4-yl)propyl]-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 679127
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C14H16N4O2/c1-3-12(10-4-6-15-7-5-10)18-14(20)11-8-16-9(2)17-13(11)19/h4-8,12H,3H2,1-2H3,(H,18,20)(H,16,17,19)
• InChIKey: JLEYMEPEQUTMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-oxo-N-[1-(pyridin-4-yl)propyl]-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: 2-methyl-4-oxo-N-[1-(pyridin-4-yl)propyl]-3H-pyrimidine-5-carboxamide
• 别名: 2-methyl-6-oxo-N-(1-pyridin-4-ylpropyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.011669
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16753052
• LogD (pH = 7.4): -0.07008833
• Log P: -0.059209302
• 摩尔折射率: 73.5414 cm^3
• 极化性: 28.192959 Å^3
• 极化表面积: 83.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -0.67
• 极化表面积: 87.74 Å^2