2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[3-(pyridin-4-yl)propyl]acetamide

• ChemBase编号: 364588
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCCCc1ccncc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCCCc1ccncc1
• InChI: InChI=1S/C17H22N4O2/c1-3-15-20-12(2)14(17(23)21-15)11-16(22)19-8-4-5-13-6-9-18-10-7-13/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,19,22)(H,20,21,23)
• InChIKey: UWCPYRJZHDXALC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1879
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4533718
• LogD (pH = 7.4): 0.5622079
• Log P: 0.570166
• 摩尔折射率: 88.9498 cm^3
• 极化性: 33.706936 Å^3
• 极化表面积: 83.45 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -0.86
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 7