5-(4-fluorophenyl)-6-methyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 231571
• 分子式: C16H13FN2OS2
• 平均质量: 332.4156232
• 单一同位素质量: 332.04533327
• SMILES: c12c(nc(n(c1=O)CC=C)S)sc(c2c1ccc(cc1)F)C
• Canonical SMILES: C=CCn1c(S)nc2c(c1=O)c(c1ccc(cc1)F)c(s2)C
• InChI: InChI=1S/C16H13FN2OS2/c1-3-8-19-15(20)13-12(10-4-6-11(17)7-5-10)9(2)22-14(13)18-16(19)21/h3-7H,1,8H2,2H3,(H,18,21)
• InChIKey: AZDHSNJREIEDDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluorophenyl)-6-methyl-3-(prop-2-en-1-yl)-2-sulfanyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-(4-fluorophenyl)-6-methyl-3-(prop-2-en-1-yl)-2-sulfanylthieno[2,3-d]pyrimidin-4-one
• 别名: 3-Allyl-5-(4-fluoro-phenyl)-2-mercapto-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03976166
• PubChem SID: 164287481
• PubChem CID: 2239085

理论计算性质

• Acid pKa: 6.328795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.042203
• LogD (pH = 7.4): 4.2576346
• Log P: 5.0975037
• 摩尔折射率: 91.3922 cm^3
• 极化性: 34.39173 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 4.146

产品相关信息

• 纯度: 95%