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

• ChemBase编号: 234786
• 分子式: C14H11FN2OS2
• 平均质量: 306.3783432
• 单一同位素质量: 306.0296832
• SMILES: c12c(nc(n(c1=O)c1ccc(cc1)F)S)sc(c2C)C
• Canonical SMILES: Fc1ccc(cc1)n1c(S)nc2c(c1=O)c(C)c(s2)C
• InChI: InChI=1S/C14H11FN2OS2/c1-7-8(2)20-12-11(7)13(18)17(14(19)16-12)10-5-3-9(15)4-6-10/h3-6H,1-2H3,(H,16,19)
• InChIKey: QIGYSHUNXHHHHP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD03944950
• PubChem SID: 164290696
• PubChem CID: 968822

理论计算性质

• Acid pKa: 5.7453756
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.7136555
• LogD (pH = 7.4): 3.8547966
• Log P: 4.8904085
• 摩尔折射率: 81.9121 cm^3
• 极化性: 29.756884 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

• 疏水性(logP): 3.651

产品相关信息

• 纯度: 95%