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

• ChemBase编号: 234070
• 分子式: C12H16N2O2S2
• 平均质量: 284.39764
• 单一同位素质量: 284.06531976
• SMILES: c12c(nc(n(c1=O)CCOC)S)sc(c2CC)C
• Canonical SMILES: COCCn1c(S)nc2c(c1=O)c(CC)c(s2)C
• InChI: InChI=1S/C12H16N2O2S2/c1-4-8-7(2)18-10-9(8)11(15)14(5-6-16-3)12(17)13-10/h4-6H2,1-3H3,(H,13,17)
• InChIKey: DKAZKBLWOXJSJT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD05263757
• PubChem SID: 164289980
• PubChem CID: 4829994

理论计算性质

• Acid pKa: 6.4395475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4443412
• LogD (pH = 7.4): 2.701511
• Log P: 3.4873412
• 摩尔折射率: 77.5626 cm^3
• 极化性: 28.377188 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.705

产品相关信息

• 纯度: 95%