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

• ChemBase编号: 243984
• 分子式: C17H18N2O2S2
• 平均质量: 346.46702
• 单一同位素质量: 346.08096983
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)CC)S)c1c(cc(cc1)OC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)c1ccc(cc1C)OC
• InChI: InChI=1S/C17H18N2O2S2/c1-5-12-10(3)23-15-14(12)16(20)19(17(22)18-15)13-7-6-11(21-4)8-9(13)2/h6-8H,5H2,1-4H3,(H,18,22)
• InChIKey: GYGBDBJRXKSCHH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06655254
• PubChem SID: 164299894
• PubChem CID: 4849373

理论计算性质

• Acid pKa: 5.9866524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.4368105
• LogD (pH = 7.4): 4.57563
• Log P: 5.548025
• 摩尔折射率: 97.8011 cm^3
• 极化性: 36.178368 Å^3
• 极化表面积: 41.9 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): 4.514

产品相关信息

• 纯度: 95%