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

• ChemBase编号: 733815
• 分子式: C25H31FN4OS
• 平均质量: 454.6032432
• 单一同位素质量: 454.22026085
• SMILES: c12c(ncn(c2=O)CCc2ccc(F)cc2)sc2c1CCC(N1CCN(CC1)CCC)C2
• Canonical SMILES: CCCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccc(cc1)F
• InChI: InChI=1S/C25H31FN4OS/c1-2-10-28-12-14-29(15-13-28)20-7-8-21-22(16-20)32-24-23(21)25(31)30(17-27-24)11-9-18-3-5-19(26)6-4-18/h3-6,17,20H,2,7-16H2,1H3
• InChIKey: FZKXHQLWSLIQBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-fluorophenyl)ethyl]-11-(4-propylpiperazin-1-yl)-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-(4-propylpiperazin-1-yl)-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-fluorophenyl)ethyl]-7-(4-propyl-1-piperazinyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6822423
• LogD (pH = 7.4): 3.3989778
• Log P: 4.6838636
• 摩尔折射率: 129.7415 cm^3
• 极化性: 48.28688 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4