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

• ChemBase编号: 530718
• 分子式: C23H25ClN4O2S
• 平均质量: 456.9882
• 单一同位素质量: 456.13867474
• SMILES: c12c(ncn(c1=O)Cc1c(Cl)cccc1)sc1c2CCC(N2CCN(C(=O)C)CC2)C1
• Canonical SMILES: CC(=O)N1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccc1Cl
• InChI: InChI=1S/C23H25ClN4O2S/c1-15(29)26-8-10-27(11-9-26)17-6-7-18-20(12-17)31-22-21(18)23(30)28(14-25-22)13-16-4-2-3-5-19(16)24/h2-5,14,17H,6-13H2,1H3
• InChIKey: OMDDRVKKUUTVEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-acetylpiperazin-1-yl)-4-[(2-chlorophenyl)methyl]-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-chlorophenyl)methyl]-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-chlorobenzyl)-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): 1.6628646
• LogD (pH = 7.4): 3.0488846
• Log P: 3.2041092
• 摩尔折射率: 124.5735 cm^3
• 极化性: 46.533295 Å^3
• 极化表面积: 56.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.52
• LOG S: -2.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3