5-ethyl-4-(4-methanesulfonylphenyl)-6-methylthieno[2,3-d]pyrimidine

• ChemBase编号: 394525
• 分子式: C16H16N2O2S2
• 平均质量: 332.44044
• 单一同位素质量: 332.06531976
• SMILES: c12c(sc(c1CC)C)ncnc2c1ccc(S(=O)(=O)C)cc1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C16H16N2O2S2/c1-4-13-10(2)21-16-14(13)15(17-9-18-16)11-5-7-12(8-6-11)22(3,19)20/h5-9H,4H2,1-3H3
• InChIKey: ZDQBNKSDNQIUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-4-(4-methanesulfonylphenyl)-6-methylthieno[2,3-d]pyrimidine
• IUPAC传统名: 5-ethyl-4-(4-methanesulfonylphenyl)-6-methylthieno[2,3-d]pyrimidine
• 别名: 5-ethyl-6-methyl-4-[4-(methylsulfonyl)phenyl]thieno[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.684258
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7704523
• LogD (pH = 7.4): 3.7704573
• Log P: 3.7704575
• 摩尔折射率: 89.4813 cm^3
• 极化性: 36.34301 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.87
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 3