4-[2-(4-fluorophenyl)ethyl]-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 232037
• 分子式: C18H17FN2OS2
• 平均质量: 360.4687832
• 单一同位素质量: 360.07663339
• SMILES: c12c(nc(n(c1=O)CCc1ccc(F)cc1)S)sc1c2CCCC1
• Canonical SMILES: Fc1ccc(cc1)CCn1c(S)nc2c(c1=O)c1CCCCc1s2
• InChI: InChI=1S/C18H17FN2OS2/c19-12-7-5-11(6-8-12)9-10-21-17(22)15-13-3-1-2-4-14(13)24-16(15)20-18(21)23/h5-8H,1-4,9-10H2,(H,20,23)
• InChIKey: WULJBIFDNVMJRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)ethyl]-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[2-(4-fluorophenyl)ethyl]-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[2-(4-Fluoro-phenyl)-ethyl]-2-mercapto-5,6,7,8-tetrahydro-3H-benzo[4,5]thieno[2,3-d]pyrimidin-4-one

登记号

• MDL号: MFCD03988195
• PubChem SID: 164287947
• PubChem CID: 2433145

理论计算性质

• Acid pKa: 6.321071
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.6158147
• LogD (pH = 7.4): 4.828199
• Log P: 5.6709957
• 摩尔折射率: 98.8249 cm^3
• 极化性: 36.18894 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): 4.953

产品相关信息

• 纯度: 95%