2-(dimethylamino)-N-[(6-hydroxy-2-methylpyrimidin-4-yl)methyl]-2-(3-methylphenyl)acetamide

• ChemBase编号: 692361
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1c(cc(nc1C)CNC(=O)C(c1cc(ccc1)C)N(C)C)O
• Canonical SMILES: Cc1cccc(c1)C(C(=O)NCc1cc(O)nc(n1)C)N(C)C
• InChI: InChI=1S/C17H22N4O2/c1-11-6-5-7-13(8-11)16(21(3)4)17(23)18-10-14-9-15(22)20-12(2)19-14/h5-9,16H,10H2,1-4H3,(H,18,23)(H,19,20,22)
• InChIKey: WIXYCWZWLOUPAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.936592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50216067
• LogD (pH = 7.4): 2.0794373
• Log P: 2.360952
• 摩尔折射率: 89.8642 cm^3
• 极化性: 34.204895 Å^3
• 极化表面积: 78.35 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: 0.42
• LOG S: -1.85
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5