3-(4-fluorophenyl)-6-methyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 115223
• 分子式: C13H11FN2OS2
• 平均质量: 294.3676432
• 单一同位素质量: 294.0296832
• SMILES: c12c(=O)n(c(nc1CC(S2)C)S)c1ccc(cc1)F
• Canonical SMILES: CC1Cc2c(S1)c(=O)n(c(n2)S)c1ccc(cc1)F
• InChI: InChI=1S/C13H11FN2OS2/c1-7-6-10-11(19-7)12(17)16(13(18)15-10)9-4-2-8(14)3-5-9/h2-5,7H,6H2,1H3,(H,15,18)
• InChIKey: PUTZISWNYZOWKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-6-methyl-2-sulfanyl-3H,4H,6H,7H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-(4-fluorophenyl)-6-methyl-2-sulfanyl-6H,7H-thieno[3,2-d]pyrimidin-4-one
• 别名: 3-(4-fluorophenyl)-2-mercapto-6-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD11986414
• PubChem SID: 162100052
• PubChem CID: 44116699

理论计算性质

• Acid pKa: 5.95786
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9795008
• LogD (pH = 7.4): 2.116902
• Log P: 3.0985818
• 摩尔折射率: 78.7382 cm^3
• 极化性: 29.303308 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: 3.047

产品相关信息

• 纯度: 94+%