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

• ChemBase编号: 235689
• 分子式: C15H20N2OS2
• 平均质量: 308.4621
• 单一同位素质量: 308.10170527
• SMILES: c12c(nc(n(c1=O)C1CCCCC1)S)sc(c2C)CC
• Canonical SMILES: CCc1sc2c(c1C)c(=O)n(c(n2)S)C1CCCCC1
• InChI: InChI=1S/C15H20N2OS2/c1-3-11-9(2)12-13(20-11)16-15(19)17(14(12)18)10-7-5-4-6-8-10/h10H,3-8H2,1-2H3,(H,16,19)
• InChIKey: OMYONDCRILBWPC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD06341991
• PubChem SID: 164291599
• PubChem CID: 2079398

理论计算性质

• Acid pKa: 6.529054
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.299011
• LogD (pH = 7.4): 4.5948453
• Log P: 5.333587
• 摩尔折射率: 87.4563 cm^3
• 极化性: 32.43922 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): 4.649

产品相关信息

• 纯度: 95%