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

• ChemBase编号: 319780
• 分子式: C23H27FN4OS
• 平均质量: 426.5500832
• 单一同位素质量: 426.18896072
• SMILES: c12c(ncn(c1=O)Cc1ccc(F)cc1)sc1c2CCC(N2CCN(CC2)CC)C1
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H27FN4OS/c1-2-26-9-11-27(12-10-26)18-7-8-19-20(13-18)30-22-21(19)23(29)28(15-25-22)14-16-3-5-17(24)6-4-16/h3-6,15,18H,2,7-14H2,1H3
• InChIKey: OOWTUBHYTOWPPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-ethylpiperazin-1-yl)-4-[(4-fluorophenyl)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-ethylpiperazin-1-yl)-4-[(4-fluorophenyl)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-ethyl-1-piperazinyl)-3-(4-fluorobenzyl)-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): 1.0115691
• LogD (pH = 7.4): 2.7672515
• Log P: 3.87268
• 摩尔折射率: 120.4625 cm^3
• 极化性: 44.610317 Å^3
• 极化表面积: 39.15 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: 2.11
• LOG S: -3.18
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3