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

• ChemBase编号: 360759
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: c1(nc(cc(n1)C)c1cc(NC(=O)C)ccc1)N(C)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cc(C)nc(n1)N(C)C
• InChI: InChI=1S/C15H18N4O/c1-10-8-14(18-15(16-10)19(3)4)12-6-5-7-13(9-12)17-11(2)20/h5-9H,1-4H3,(H,17,20)
• InChIKey: KWOJJHRWVKFQQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.123365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1978333
• LogD (pH = 7.4): 2.2381814
• Log P: 2.2387216
• 摩尔折射率: 81.3156 cm^3
• 极化性: 30.960443 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: 2.43
• LOG S: -3.25
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3