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

• ChemBase编号: 540786
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCCCn1c(=O)cccc1C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCCCn1c(C)cccc1=O
• InChI: InChI=1S/C17H22N4O3/c1-11-6-4-7-16(23)21(11)9-5-8-18-15(22)10-14-12(2)19-13(3)20-17(14)24/h4,6-7H,5,8-10H2,1-3H3,(H,18,22)(H,19,20,24)
• InChIKey: ALIDRKDWHCJEOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2171955
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0394486
• LogD (pH = 7.4): -1.0451674
• Log P: -1.0393549
• 摩尔折射率: 94.1687 cm^3
• 极化性: 34.24277 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.21
• LOG S: -2.74
• 极化表面积: 96.85 Å^2
• 可自由旋转的化学键: 6