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

• ChemBase编号: 541732
• 分子式: C24H27ClN4O2S
• 平均质量: 471.01478
• 单一同位素质量: 470.1543248
• SMILES: c12c(ncn(c2=O)CCc2cc(Cl)ccc2)sc2c1CCC(N1CCN(C(=O)C)CC1)C2
• Canonical SMILES: Clc1cccc(c1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCN(CC1)C(=O)C
• InChI: InChI=1S/C24H27ClN4O2S/c1-16(30)27-9-11-28(12-10-27)19-5-6-20-21(14-19)32-23-22(20)24(31)29(15-26-23)8-7-17-3-2-4-18(25)13-17/h2-4,13,15,19H,5-12,14H2,1H3
• InChIKey: FKWLFDGYQDJETK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-acetylpiperazin-1-yl)-4-[2-(3-chlorophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 11-(4-acetylpiperazin-1-yl)-4-[2-(3-chlorophenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(4-acetyl-1-piperazinyl)-3-[2-(3-chlorophenyl)ethyl]-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): 1.9503893
• LogD (pH = 7.4): 3.337206
• Log P: 3.4927704
• 摩尔折射率: 129.3285 cm^3
• 极化性: 48.3657 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.91
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4