3-(2,5-dimethylphenyl)-6-phenyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 230332
• 分子式: C20H16N2OS2
• 平均质量: 364.48384
• 单一同位素质量: 364.07040514
• SMILES: n1(c(=O)c2c(nc1S)cc(s2)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1c(S)nc2c(c1=O)sc(c2)c1ccccc1)C
• InChI: InChI=1S/C20H16N2OS2/c1-12-8-9-13(2)16(10-12)22-19(23)18-15(21-20(22)24)11-17(25-18)14-6-4-3-5-7-14/h3-11H,1-2H3,(H,21,24)
• InChIKey: GKJVFPKOROGQFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dimethylphenyl)-6-phenyl-2-sulfanyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-(2,5-dimethylphenyl)-6-phenyl-2-sulfanylthieno[3,2-d]pyrimidin-4-one
• 别名: 3-(2,5-Dimethyl-phenyl)-2-mercapto-6-phenyl-3H-thieno[3,2-d]pyrimidin-4-one

登记号

• MDL号: MFCD03483851
• PubChem SID: 164286242
• PubChem CID: 2363229

理论计算性质

• Acid pKa: 6.1461277
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.144358
• LogD (pH = 7.4): 5.308297
• Log P: 6.225642
• 摩尔折射率: 107.2251 cm^3
• 极化性: 41.016937 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.638

产品相关信息

• 纯度: 95%