2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 477649
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC(c1nc(no1)c1cnccc1)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC(c1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H18N6O3/c1-9-13(16(25)21-11(3)19-9)7-14(24)20-10(2)17-22-15(23-26-17)12-5-4-6-18-8-12/h4-6,8,10H,7H2,1-3H3,(H,20,24)(H,19,21,25)
• InChIKey: YJKHLVFVXWIXDN-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-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-{1-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.216796
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.23805289
• LogD (pH = 7.4): 0.23783483
• Log P: 0.24391036
• 摩尔折射率: 104.815 cm^3
• 极化性: 35.468994 Å^3
• 极化表面积: 122.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.67
• LOG S: -2.36
• 极化表面积: 126.66 Å^2
• 可自由旋转的化学键: 5