N-{[2-(2,2-diphenylethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 317269
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C)CC(c1ccccc1)c1ccccc1
• Canonical SMILES: CC(=O)NCc1nc(CC(c2ccccc2)c2ccccc2)[nH]c(=O)c1
• InChI: InChI=1S/C21H21N3O2/c1-15(25)22-14-18-12-21(26)24-20(23-18)13-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-12,19H,13-14H2,1H3,(H,22,25)(H,23,24,26)
• InChIKey: SEKFOFMBBQJSIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,2-diphenylethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(2,2-diphenylethyl)-6-oxo-1H-pyrimidin-4-yl]methyl}acetamide
• 别名: N-{[2-(2,2-diphenylethyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.238718
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.057687
• LogD (pH = 7.4): 2.0522416
• Log P: 2.0577753
• 摩尔折射率: 101.7803 cm^3
• 极化性: 38.592236 Å^3
• 极化表面积: 70.56 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: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.93
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 6