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

• ChemBase编号: 511719
• 分子式: C27H28FN5OS
• 平均质量: 489.6075232
• 单一同位素质量: 489.19985976
• SMILES: c12c(ncn(c1=O)Cc1c(F)cccc1)sc1c2CCC(N2CCN(Cc3cnccc3)CC2)C1
• Canonical SMILES: Fc1ccccc1Cn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C27H28FN5OS/c28-23-6-2-1-5-20(23)17-33-18-30-26-25(27(33)34)22-8-7-21(14-24(22)35-26)32-12-10-31(11-13-32)16-19-4-3-9-29-15-19/h1-6,9,15,18,21H,7-8,10-14,16-17H2
• InChIKey: ZRKOKSIJUKVKOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-11-[4-(pyridin-3-ylmethyl)piperazin-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-fluorophenyl)methyl]-11-[4-(pyridin-3-ylmethyl)piperazin-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-fluorobenzyl)-7-[4-(3-pyridinylmethyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.540344
• LogD (pH = 7.4): 3.309656
• Log P: 4.0226727
• 摩尔折射率: 138.1696 cm^3
• 极化性: 51.45416 Å^3
• 极化表面积: 52.04 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: 5
• 质子供体: 0
• Log P: 3.29
• LOG S: -3.4
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5