5-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine

• ChemBase编号: 625272
• 分子式: C16H16N2O3S
• 平均质量: 316.37484
• 单一同位素质量: 316.08816338
• SMILES: c12c(c3cc(c(c(c3)OC)OC)OC)ncnc1scc2C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ncnc2c1c(C)cs2
• InChI: InChI=1S/C16H16N2O3S/c1-9-7-22-16-13(9)14(17-8-18-16)10-5-11(19-2)15(21-4)12(6-10)20-3/h5-8H,1-4H3
• InChIKey: QQEQITCXMMXDDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine
• IUPAC传统名: 5-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine
• 别名: 5-methyl-4-(3,4,5-trimethoxyphenyl)thieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3666973
• LogD (pH = 7.4): 3.3667054
• Log P: 3.3667057
• 摩尔折射率: 85.21 cm^3
• 极化性: 34.3169 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: 2.5
• LOG S: -3.64
• 极化表面积: 53.47 Å^2
• 可自由旋转的化学键: 4