5,6-dimethyl-2-(prop-2-yn-1-ylsulfanyl)thieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 311677
• 分子式: C11H11N3S2
• 平均质量: 249.35514
• 单一同位素质量: 249.03943937
• SMILES: c12c(c(nc(n1)SCC#C)N)c(c(s2)C)C
• Canonical SMILES: C#CCSc1nc(N)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C11H11N3S2/c1-4-5-15-11-13-9(12)8-6(2)7(3)16-10(8)14-11/h1H,5H2,2-3H3,(H2,12,13,14)
• InChIKey: GCCOQXJVAUIXJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(prop-2-yn-1-ylsulfanyl)thieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 5,6-dimethyl-2-(prop-2-yn-1-ylsulfanyl)thieno[2,3-d]pyrimidin-4-amine
• 别名: 5,6-dimethyl-2-(2-propyn-1-ylthio)thieno[2,3-d]pyrimidin-4-amine

登记号

• CAS号: 315695-36-4
• MDL号: MFCD02329922

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6485038
• LogD (pH = 7.4): 3.6493337
• Log P: 3.6493442
• 摩尔折射率: 71.4607 cm^3
• 极化性: 26.216537 Å^3
• 极化表面积: 51.8 Å^2