2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 395739
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)Cc1c(=O)[nH]c(nc1C)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)Cc1c(C)nc([nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-5-17-12(2)19(25(24-17)15-9-7-6-8-10-15)23-18(26)11-16-13(3)21-14(4)22-20(16)27/h6-10H,5,11H2,1-4H3,(H,23,26)(H,21,22,27)
• InChIKey: DPLPPKMAMODXTP-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-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.209293
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1673286
• LogD (pH = 7.4): 2.1616707
• Log P: 2.167605
• 摩尔折射率: 105.9442 cm^3
• 极化性: 39.668667 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.76
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5