N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 448103
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(=O)n(CC(=O)NC(c2c(ccc(c2)C)C)c2cnccc2)cccn1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)Cn1cccnc1=O)C
• InChI: InChI=1S/C20H20N4O2/c1-14-6-7-15(2)17(11-14)19(16-5-3-8-21-12-16)23-18(25)13-24-10-4-9-22-20(24)26/h3-12,19H,13H2,1-2H3,(H,23,25)
• InChIKey: UZLYALSMGGHUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.747314
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7257612
• LogD (pH = 7.4): 1.7889835
• Log P: 1.78987
• 摩尔折射率: 99.5999 cm^3
• 极化性: 37.609135 Å^3
• 极化表面积: 74.66 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: 1
• Log P: 1.3
• LOG S: -1.55
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5