N-{[2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

• ChemBase编号: 663135
• 分子式: C14H15N3O2
• 平均质量: 257.2878
• 单一同位素质量: 257.11642674
• SMILES: c1([nH]c(=O)cc(n1)CNC(=O)C)c1cc(ccc1)C
• Canonical SMILES: CC(=O)NCc1cc(=O)[nH]c(n1)c1cccc(c1)C
• InChI: InChI=1S/C14H15N3O2/c1-9-4-3-5-11(6-9)14-16-12(7-13(19)17-14)8-15-10(2)18/h3-7H,8H2,1-2H3,(H,15,18)(H,16,17,19)
• InChIKey: VCVJBAQWOAVTAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide
• IUPAC传统名: N-{[2-(3-methylphenyl)-6-oxo-1H-pyrimidin-4-yl]methyl}acetamide
• 别名: N-{[2-(3-methylphenyl)-6-oxo-1,6-dihydropyrimidin-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 9.062307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7255259
• LogD (pH = 7.4): 0.71736616
• Log P: 0.7256394
• 摩尔折射率: 73.5255 cm^3
• 极化性: 27.150013 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.12
• LOG S: -2.49
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 3