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

• ChemBase编号: 232036
• 分子式: C16H16N2O2S2
• 平均质量: 332.44044
• 单一同位素质量: 332.06531976
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)CC)S)c1c(cc(cc1)O)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)c1ccc(cc1C)O
• InChI: InChI=1S/C16H16N2O2S2/c1-4-11-9(3)22-14-13(11)15(20)18(16(21)17-14)12-6-5-10(19)7-8(12)2/h5-7,19H,4H2,1-3H3,(H,17,21)
• InChIKey: SQMXURMJCJFVOU-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06660670
• PubChem SID: 164287946
• PubChem CID: 4658043

理论计算性质

• Acid pKa: 5.9560766
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 5.2841554
• LogD (pH = 7.4): 4.415461
• Log P: 5.402131
• 摩尔折射率: 93.3188 cm^3
• 极化性: 34.27116 Å^3
• 极化表面积: 52.9 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 3.59

产品相关信息

• 纯度: 95%