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

• ChemBase编号: 249453
• 分子式: C13H9FN2OS2
• 平均质量: 292.3517632
• 单一同位素质量: 292.01403314
• SMILES: c12c(c(=O)[nH]c(n1)S)c(c(s2)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1c(C)sc2c1c(=O)[nH]c(n2)S
• InChI: InChI=1S/C13H9FN2OS2/c1-6-9(7-2-4-8(14)5-3-7)10-11(17)15-13(18)16-12(10)19-6/h2-5H,1H3,(H2,15,16,17,18)
• InChIKey: IQNPKWBXLSBGIA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06655818
• PubChem SID: 164305363
• PubChem CID: 4962396

理论计算性质

• Acid pKa: 6.25461
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.077901
• LogD (pH = 7.4): 3.2698843
• Log P: 4.142578
• 摩尔折射率: 77.3328 cm^3
• 极化性: 29.127008 Å^3
• 极化表面积: 41.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 169 - 170°C
• 疏水性(logP): 3.295

产品相关信息

• 纯度: 95%