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

• ChemBase编号: 661281
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: c12c(ncn(c1=O)CC(C)C)sc1c2CCC(N2CCN(c3c(OCC)cccc3)CC2)C1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CC(C)C
• InChI: InChI=1S/C26H34N4O2S/c1-4-32-22-8-6-5-7-21(22)29-13-11-28(12-14-29)19-9-10-20-23(15-19)33-25-24(20)26(31)30(17-27-25)16-18(2)3/h5-8,17-19H,4,9-16H2,1-3H3
• InChIKey: PTSCCPLHQQYPPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[4-(2-ethoxyphenyl)piperazin-1-yl]-4-(2-methylpropyl)-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-(2-ethoxyphenyl)piperazin-1-yl]-4-(2-methylpropyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-[4-(2-ethoxyphenyl)-1-piperazinyl]-3-isobutyl-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): 2.6936674
• LogD (pH = 7.4): 4.427504
• Log P: 4.9832573
• 摩尔折射率: 136.3394 cm^3
• 极化性: 50.759438 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -5.47
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3