2-(dimethylamino)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2-methylphenyl)acetamide

• ChemBase编号: 434768
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: C(=O)(C(c1c(C)cccc1)N(C)C)NCc1nc(cc(n1)C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)NCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C18H24N4O/c1-12-8-6-7-9-15(12)17(22(4)5)18(23)19-11-16-20-13(2)10-14(3)21-16/h6-10,17H,11H2,1-5H3,(H,19,23)
• InChIKey: CWRWPQNAHYGPBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-2-(2-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-[(4,6-dimethyl-2-pyrimidinyl)methyl]-2-(2-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.909393
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31273627
• LogD (pH = 7.4): 1.911702
• Log P: 2.214755
• 摩尔折射率: 92.1613 cm^3
• 极化性: 35.363148 Å^3
• 极化表面积: 58.12 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: 2.65
• LOG S: -3.74
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5