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

• ChemBase编号: 249076
• 分子式: C15H13FN2OS2
• 平均质量: 320.4049232
• 单一同位素质量: 320.04533327
• SMILES: c12c(nc(n(c1=O)CC)S)sc(c2c1ccc(cc1)F)C
• Canonical SMILES: CCn1c(S)nc2c(c1=O)c(c1ccc(cc1)F)c(s2)C
• InChI: InChI=1S/C15H13FN2OS2/c1-3-18-14(19)12-11(9-4-6-10(16)7-5-9)8(2)21-13(12)17-15(18)20/h4-7H,3H2,1-2H3,(H,17,20)
• InChIKey: ZJQOTYHVESHJHO-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06254208
• PubChem SID: 164304986
• PubChem CID: 4738092

理论计算性质

• Acid pKa: 6.3146877
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.6661544
• LogD (pH = 7.4): 3.8767548
• Log P: 4.723062
• 摩尔折射率: 86.9781 cm^3
• 极化性: 32.79866 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: true

分子性质

理化性质

• 疏水性(logP): 3.901

产品相关信息

• 纯度: 95%