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

• ChemBase编号: 232047
• 分子式: C16H16N2OS2
• 平均质量: 316.44104
• 单一同位素质量: 316.07040514
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)CC)S)c1cc(ccc1)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)c1cccc(c1)C
• InChI: InChI=1S/C16H16N2OS2/c1-4-12-10(3)21-14-13(12)15(19)18(16(20)17-14)11-7-5-6-9(2)8-11/h5-8H,4H2,1-3H3,(H,17,20)
• InChIKey: GRBZFJIXUSVHPD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03988191
• PubChem SID: 164287957
• PubChem CID: 2433130

理论计算性质

• Acid pKa: 6.035331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.604716
• LogD (pH = 7.4): 4.7489796
• Log P: 5.7056966
• 摩尔折射率: 91.3379 cm^3
• 极化性: 33.649963 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): 4.518

产品相关信息

• 纯度: 95%