2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 721598
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C18H20N6O2/c1-3-16-22-12(2)14(18(26)23-16)8-17(25)20-9-13-6-4-5-7-15(13)24-11-19-10-21-24/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,25)(H,22,23,26)
• InChIKey: CISMAUHORLNESL-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-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.187867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45371944
• LogD (pH = 7.4): 0.4476914
• Log P: 0.45390743
• 摩尔折射率: 99.2865 cm^3
• 极化性: 37.118862 Å^3
• 极化表面积: 101.27 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: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -2.26
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6