4-[2-(4-fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 232045
• 分子式: C23H27FN2OS2
• 平均质量: 430.6016832
• 单一同位素质量: 430.15488371
• SMILES: c12c(nc(n(c1=O)CCc1ccc(F)cc1)S)sc1c2CCC(C1)C(CC)(C)C
• Canonical SMILES: CCC(C1CCc2c(C1)sc1c2c(=O)n(c(n1)S)CCc1ccc(cc1)F)(C)C
• InChI: InChI=1S/C23H27FN2OS2/c1-4-23(2,3)15-7-10-17-18(13-15)29-20-19(17)21(27)26(22(28)25-20)12-11-14-5-8-16(24)9-6-14/h5-6,8-9,15H,4,7,10-13H2,1-3H3,(H,25,28)
• InChIKey: XWHNVMALEIODMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)ethyl]-11-(2-methylbutan-2-yl)-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]-11-(2-methylbutan-2-yl)-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(1,1-Dimethyl-propyl)-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: MFCD03988194
• PubChem SID: 164287955
• PubChem CID: 5101516

理论计算性质

• Acid pKa: 6.4101133
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 7.3882995
• LogD (pH = 7.4): 6.6336403
• Log P: 7.4342184
• 摩尔折射率: 121.5992 cm^3
• 极化性: 45.366623 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 7.328

产品相关信息

• 纯度: 95%