2-[(2-methoxypyrimidin-5-yl)formamido]-N-(2-methylphenyl)acetamide

• ChemBase编号: 460002
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c1(C(=O)NCC(=O)Nc2c(C)cccc2)cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C(=O)NCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C15H16N4O3/c1-10-5-3-4-6-12(10)19-13(20)9-16-14(21)11-7-17-15(22-2)18-8-11/h3-8H,9H2,1-2H3,(H,16,21)(H,19,20)
• InChIKey: FCGHWFWPNQDSSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-methoxypyrimidin-5-yl)formamido]-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-[(2-methoxypyrimidin-5-yl)formamido]-N-(2-methylphenyl)acetamide
• 别名: 2-methoxy-N-{2-[(2-methylphenyl)amino]-2-oxoethyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.021562
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0708729
• LogD (pH = 7.4): 1.0708722
• Log P: 1.0708731
• 摩尔折射率: 82.5097 cm^3
• 极化性: 30.187773 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.74
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 4