2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide

• ChemBase编号: 677985
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1c(nccc1c1ccccc1)CCNC(=O)C(c1ccc(cc1)C)N(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)C)C(=O)NCCc1nccc(n1)c1ccccc1)C
• InChI: InChI=1S/C23H26N4O/c1-17-9-11-19(12-10-17)22(27(2)3)23(28)25-16-14-21-24-15-13-20(26-21)18-7-5-4-6-8-18/h4-13,15,22H,14,16H2,1-3H3,(H,25,28)
• InChIKey: UPBRGUCUAZEVBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]acetamide
• 别名: 2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.390848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1695182
• LogD (pH = 7.4): 3.7569203
• Log P: 4.048147
• 摩尔折射率: 112.4419 cm^3
• 极化性: 44.689148 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.84
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7