N-{3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenyl}acetamide

• ChemBase编号: 673798
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c1(nc(c(c(n1)C)C)c1cc(NC(=O)C)ccc1)N(C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1nc(nc(c1C)C)N(C)C
• InChI: InChI=1S/C16H20N4O/c1-10-11(2)17-16(20(4)5)19-15(10)13-7-6-8-14(9-13)18-12(3)21/h6-9H,1-5H3,(H,18,21)
• InChIKey: VXFHQEWDQXARJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenyl}acetamide
• 别名: N-{3-[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.122083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7282043
• LogD (pH = 7.4): 2.751833
• Log P: 2.752143
• 摩尔折射率: 86.3568 cm^3
• 极化性: 32.72592 Å^3
• 极化表面积: 58.12 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: 1
• Log P: 2.58
• LOG S: -3.48
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3