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

• ChemBase编号: 720644
• 分子式: C24H29ClN4OS
• 平均质量: 457.03126
• 单一同位素质量: 456.17506025
• SMILES: c12c(ncn(c2=O)CCc2c(Cl)cccc2)sc2c1CCC(N1CCN(CC1)CC)C2
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1ccccc1Cl
• InChI: InChI=1S/C24H29ClN4OS/c1-2-27-11-13-28(14-12-27)18-7-8-19-21(15-18)31-23-22(19)24(30)29(16-26-23)10-9-17-5-3-4-6-20(17)25/h3-6,16,18H,2,7-15H2,1H3
• InChIKey: DELKURYAUIVKBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2-chlorophenyl)ethyl]-11-(4-ethylpiperazin-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-ethylpiperazin-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-ethyl-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): 1.7611269
• LogD (pH = 7.4): 3.5168188
• Log P: 4.622684
• 摩尔折射率: 129.8059 cm^3
• 极化性: 48.65376 Å^3
• 极化表面积: 39.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.21
• LOG S: -3.8
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4