2-[(6-methoxypyrimidin-4-yl)amino]-N-(2-methylphenyl)acetamide

• ChemBase编号: 747323
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n1c(cc(nc1)OC)NCC(=O)Nc1c(C)cccc1
• Canonical SMILES: COc1ncnc(c1)NCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C14H16N4O2/c1-10-5-3-4-6-11(10)18-13(19)8-15-12-7-14(20-2)17-9-16-12/h3-7,9H,8H2,1-2H3,(H,18,19)(H,15,16,17)
• InChIKey: KUSLYLVZQWOQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-methoxypyrimidin-4-yl)amino]-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-[(6-methoxypyrimidin-4-yl)amino]-N-(2-methylphenyl)acetamide
• 别名: N~2~-(6-methoxy-4-pyrimidinyl)-N~1~-(2-methylphenyl)glycinamide

理论计算性质

JChem

• Acid pKa: 13.576062
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8996146
• LogD (pH = 7.4): 1.9783592
• Log P: 1.9794639
• 摩尔折射率: 79.4094 cm^3
• 极化性: 28.446783 Å^3
• 极化表面积: 76.14 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: 2.06
• LOG S: -2.94
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5