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

• ChemBase编号: 231570
• 分子式: C19H13FN2OS2
• 平均质量: 368.4477232
• 单一同位素质量: 368.04533327
• SMILES: c12c(nc(n(c1=O)c1ccccc1)S)sc(c2c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1c(C)sc2c1c(=O)n(c(n2)S)c1ccccc1
• InChI: InChI=1S/C19H13FN2OS2/c1-11-15(12-7-9-13(20)10-8-12)16-17(25-11)21-19(24)22(18(16)23)14-5-3-2-4-6-14/h2-10H,1H3,(H,21,24)
• InChIKey: XAMBDMKNIKNULO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03976162
• PubChem SID: 164287480
• PubChem CID: 1278649

理论计算性质

• Acid pKa: 5.893159
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.8894377
• LogD (pH = 7.4): 5.0241456
• Log P: 6.0242124
• 摩尔折射率: 102.0071 cm^3
• 极化性: 38.87998 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.773

产品相关信息

• 纯度: 95%