2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]acetamide

• ChemBase编号: 837787
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N(Cc1c(C)cccc1)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Cc1c(C)nc([nH]c1=O)C)Cc1ccccc1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-8-6-7-9-17(14)13-24(11-10-23(4)5)19(25)12-18-15(2)21-16(3)22-20(18)26/h6-9H,10-13H2,1-5H3,(H,21,22,26)
• InChIKey: ILOFQARTKFGBFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(dimethylamino)ethyl]-N-[(2-methylphenyl)methyl]acetamide
• 别名: N-[2-(dimethylamino)ethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-(2-methylbenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.287864
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7418677
• LogD (pH = 7.4): 0.008580515
• Log P: 0.82518375
• 摩尔折射率: 105.0808 cm^3
• 极化性: 39.730263 Å^3
• 极化表面积: 65.01 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: 1.31
• LOG S: -2.91
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7