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

• ChemBase编号: 234371
• 分子式: C14H18N2O2S2
• 平均质量: 310.43492
• 单一同位素质量: 310.08096983
• SMILES: n1(c(=O)c2c(nc1S)sc(c2CC)C)CC1OCCC1
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(c(n2)S)CC1CCCO1
• InChI: InChI=1S/C14H18N2O2S2/c1-3-10-8(2)20-12-11(10)13(17)16(14(19)15-12)7-9-5-4-6-18-9/h9H,3-7H2,1-2H3,(H,15,19)
• InChIKey: KXKJAERVMXBKKD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03943788
• PubChem SID: 164290281
• PubChem CID: 4830005

理论计算性质

• Acid pKa: 6.461252
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.91199
• LogD (pH = 7.4): 3.1781797
• Log P: 3.952906
• 摩尔折射率: 84.7738 cm^3
• 极化性: 31.324564 Å^3
• 极化表面积: 41.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.061

产品相关信息

• 纯度: 95%