2,4,5-trimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidine

• ChemBase编号: 854919
• 分子式: C16H20N2O3
• 平均质量: 288.3416
• 单一同位素质量: 288.14739251
• SMILES: c1(c2cc(c(c(c2)OC)OC)OC)c(c(nc(n1)C)C)C
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1nc(C)nc(c1C)C
• InChI: InChI=1S/C16H20N2O3/c1-9-10(2)17-11(3)18-15(9)12-7-13(19-4)16(21-6)14(8-12)20-5/h7-8H,1-6H3
• InChIKey: GGSBKBAQWCTFQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidine
• IUPAC传统名: 2,4,5-trimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidine
• 别名: 2,4,5-trimethyl-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): 2.7062469
• LogD (pH = 7.4): 2.7110114
• Log P: 2.7110724
• 摩尔折射率: 81.1332 cm^3
• 极化性: 32.33427 Å^3
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -2.86
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4