4-(2,3-dimethylphenyl)-5-ethyl-2-methylpyrimidine

• ChemBase编号: 611603
• 分子式: C15H18N2
• 平均质量: 226.31682
• 单一同位素质量: 226.14699859
• SMILES: c1(c2c(c(ccc2)C)C)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1c1cccc(c1C)C)C
• InChI: InChI=1S/C15H18N2/c1-5-13-9-16-12(4)17-15(13)14-8-6-7-10(2)11(14)3/h6-9H,5H2,1-4H3
• InChIKey: HYVHAYPWLDTHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dimethylphenyl)-5-ethyl-2-methylpyrimidine
• IUPAC传统名: 4-(2,3-dimethylphenyl)-5-ethyl-2-methylpyrimidine
• 别名: 4-(2,3-dimethylphenyl)-5-ethyl-2-methylpyrimidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5172734
• LogD (pH = 7.4): 4.5184355
• Log P: 4.5184503
• 摩尔折射率: 71.8355 cm^3
• 极化性: 28.481077 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.77
• LOG S: -4.07
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 2