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

• ChemBase编号: 509020
• 分子式: C26H34N4O2S
• 平均质量: 466.63876
• 单一同位素质量: 466.24024735
• SMILES: c12c(ncn(c2=O)CCc2cc(OC)ccc2)sc2c1CCC(N1CCN(CC1)CCC)C2
• Canonical SMILES: CCCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CCc1cccc(c1)OC
• InChI: InChI=1S/C26H34N4O2S/c1-3-10-28-12-14-29(15-13-28)20-7-8-22-23(17-20)33-25-24(22)26(31)30(18-27-25)11-9-19-5-4-6-21(16-19)32-2/h4-6,16,18,20H,3,7-15,17H2,1-2H3
• InChIKey: XTCXZSZVCAGFKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(3-methoxyphenyl)ethyl]-11-(4-propylpiperazin-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-(3-methoxyphenyl)ethyl]-11-(4-propylpiperazin-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-(3-methoxyphenyl)ethyl]-7-(4-propyl-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): 1.3818501
• LogD (pH = 7.4): 3.0986044
• Log P: 4.3834906
• 摩尔折射率: 135.9883 cm^3
• 极化性: 51.14116 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.6
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4