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

• ChemBase编号: 232978
• 分子式: C15H14N2OS2
• 平均质量: 302.41446
• 单一同位素质量: 302.05475508
• SMILES: n1(c(nc2c(c1=O)c(c(s2)C)C)S)c1c(C)cccc1
• Canonical SMILES: Sc1nc2sc(c(c2c(=O)n1c1ccccc1C)C)C
• InChI: InChI=1S/C15H14N2OS2/c1-8-6-4-5-7-11(8)17-14(18)12-9(2)10(3)20-13(12)16-15(17)19/h4-7H,1-3H3,(H,16,19)
• InChIKey: OURXSXYGJAAVQB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD04632071
• PubChem SID: 164288888
• PubChem CID: 2412409

理论计算性质

• Acid pKa: 6.007681
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.1549263
• LogD (pH = 7.4): 4.2955647
• Log P: 5.261128
• 摩尔折射率: 86.7369 cm^3
• 极化性: 31.811443 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 3.989

产品相关信息

• 纯度: 95%