N-[2-(4,5-dimethyl-1H-imidazol-1-yl)ethyl]-2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)acetamide

• ChemBase编号: 830123
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NCCn1c(c(nc1)C)C
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NCCn1cnc(c1C)C
• InChI: InChI=1S/C15H21N5O2/c1-9-11(3)20(8-17-9)6-5-16-14(21)7-13-10(2)18-12(4)19-15(13)22/h8H,5-7H2,1-4H3,(H,16,21)(H,18,19,22)
• InChIKey: ZOEKHFIAWSPIFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.220697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0952468
• LogD (pH = 7.4): -1.3036193
• Log P: -1.132542
• 摩尔折射率: 84.1929 cm^3
• 极化性: 31.295868 Å^3
• 极化表面积: 88.38 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: 2
• Log P: -0.08
• LOG S: -2.65
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5