4,5-dimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidine

• ChemBase编号: 475419
• 分子式: C15H18N2O3
• 平均质量: 274.31502
• 单一同位素质量: 274.13174245
• SMILES: c1(c2c(c(ncn2)C)C)cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ncnc(c1C)C
• InChI: InChI=1S/C15H18N2O3/c1-9-10(2)16-8-17-14(9)11-6-12(18-3)15(20-5)13(7-11)19-4/h6-8H,1-5H3
• InChIKey: ZHUPDMSJQDNRDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-(3,4,5-trimethoxyphenyl)pyrimidine
• 别名: 4,5-dimethyl-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): 2.2540421
• LogD (pH = 7.4): 2.254582
• Log P: 2.2545888
• 摩尔折射率: 76.5088 cm^3
• 极化性: 30.569407 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: 1.53
• LOG S: -2.51
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4