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

• ChemBase编号: 560478
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: c12c(ncn(c2=O)CCCc2ccccc2)sc2c1CCC(N1CCN(CC1)CC)C2
• Canonical SMILES: CCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCCc1ccccc1
• InChI: InChI=1S/C25H32N4OS/c1-2-27-13-15-28(16-14-27)20-10-11-21-22(17-20)31-24-23(21)25(30)29(18-26-24)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20H,2,6,9-17H2,1H3
• InChIKey: OOALFNPMKWOMIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(4-ethylpiperazin-1-yl)-4-(3-phenylpropyl)-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-(3-phenylpropyl)-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-(3-phenylpropyl)-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): 1.6015638
• LogD (pH = 7.4): 3.3573146
• Log P: 4.4632077
• 摩尔折射率: 129.6021 cm^3
• 极化性: 48.623257 Å^3
• 极化表面积: 39.15 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: 2.87
• LOG S: -3.88
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5