4-[2-(2-chlorophenyl)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: 565922
• 分子式: C25H31ClN4OS
• 平均质量: 471.05784
• 单一同位素质量: 470.19071031
• SMILES: c12c(ncn(c2=O)CCc2c(Cl)cccc2)sc2c1CCC(N1CCN(CC1)CCC)C2
• Canonical SMILES: CCCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl
• InChI: InChI=1S/C25H31ClN4OS/c1-2-10-28-12-14-29(15-13-28)19-7-8-20-22(16-19)32-24-23(20)25(31)30(17-27-24)11-9-18-5-3-4-6-21(18)26/h3-6,17,19H,2,7-16H2,1H3
• InChIKey: QGYWJOOVZUQHFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)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-(2-chlorophenyl)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-(2-chlorophenyl)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): 2.1435995
• LogD (pH = 7.4): 3.8603208
• Log P: 5.1452065
• 摩尔折射率: 134.3299 cm^3
• 极化性: 50.492813 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.74
• LOG S: -4.25
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4