2-ethyl-4-methyl-6-(3,4,5-trimethoxyphenyl)pyrimidine

• ChemBase编号: 327150
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: n1c(c2cc(c(c(c2)OC)OC)OC)cc(nc1CC)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cc(C)nc(n1)CC
• InChI: InChI=1S/C16H20N2O3/c1-6-15-17-10(2)7-12(18-15)11-8-13(19-3)16(21-5)14(9-11)20-4/h7-9H,6H2,1-5H3
• InChIKey: FRMQUAJZMLTKGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-6-(3,4,5-trimethoxyphenyl)pyrimidine
• IUPAC传统名: 2-ethyl-4-methyl-6-(3,4,5-trimethoxyphenyl)pyrimidine
• 别名: 2-ethyl-4-methyl-6-(3,4,5-trimethoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8548102
• LogD (pH = 7.4): 2.8601668
• Log P: 2.8602355
• 摩尔折射率: 80.7189 cm^3
• 极化性: 32.412056 Å^3
• 极化表面积: 53.47 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: 0
• Log P: 1.89
• LOG S: -2.92
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 5