4-[2-(4-methoxyphenyl)ethyl]-11-[4-(propan-2-yl)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: 721262
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: c12c(ncn(c2=O)CCc2ccc(cc2)OC)sc2c1CCC(N1CCN(CC1)C(C)C)C2
• Canonical SMILES: COc1ccc(cc1)CCn1cnc2c(c1=O)c1CCC(Cc1s2)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C26H34N4O2S/c1-18(2)28-12-14-29(15-13-28)20-6-9-22-23(16-20)33-25-24(22)26(31)30(17-27-25)11-10-19-4-7-21(32-3)8-5-19/h4-5,7-8,17-18,20H,6,9-16H2,1-3H3
• InChIKey: RLDOWENKRVLENY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-methoxyphenyl)ethyl]-11-[4-(propan-2-yl)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: 11-(4-isopropylpiperazin-1-yl)-4-[2-(4-methoxyphenyl)ethyl]-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(4-isopropyl-1-piperazinyl)-3-[2-(4-methoxyphenyl)ethyl]-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): 1.2706776
• LogD (pH = 7.4): 2.985633
• Log P: 4.277543
• 摩尔折射率: 135.8831 cm^3
• 极化性: 51.14114 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: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.53
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4