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

• ChemBase编号: 241195
• 分子式: C16H16N2O2S2
• 平均质量: 332.44044
• 单一同位素质量: 332.06531976
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)OC)S)sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)c1ccc(cc1)OC
• InChI: InChI=1S/C16H16N2O2S2/c1-4-12-9(2)22-14-13(12)15(19)18(16(21)17-14)10-5-7-11(20-3)8-6-10/h5-8H,4H2,1-3H3,(H,17,21)
• InChIKey: XCDUJPDXRVMINP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06364468
• PubChem SID: 164297105
• PubChem CID: 2561747

理论计算性质

• Acid pKa: 5.9421787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9130344
• LogD (pH = 7.4): 4.04871
• Log P: 5.034604
• 摩尔折射率: 92.7599 cm^3
• 极化性: 34.416008 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.015

产品相关信息

• 纯度: 95%