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

• ChemBase编号: 534608
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: C(=O)(C(c1ccc(cc1)C)N(C)C)NCc1cc(ncn1)O
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCc1ncnc(c1)O)C
• InChI: InChI=1S/C16H20N4O2/c1-11-4-6-12(7-5-11)15(20(2)3)16(22)17-9-13-8-14(21)19-10-18-13/h4-8,10,15H,9H2,1-3H3,(H,17,22)(H,18,19,21)
• InChIKey: SPAQPEPUYYTGPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.668334
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.1671719
• LogD (pH = 7.4): 1.4168772
• Log P: 1.7080638
• 摩尔折射率: 85.2398 cm^3
• 极化性: 32.440723 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: 0.14
• LOG S: -2.82
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5