4-(cyclohexylmethyl)-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: 428578
• 分子式: C24H36N4OS
• 平均质量: 428.63384
• 单一同位素质量: 428.26098279
• SMILES: c12c(ncn(c1=O)CC1CCCCC1)sc1c2CCC(N2CCN(CC2)CCC)C1
• Canonical SMILES: CCCN1CCN(CC1)C1CCc2c(C1)sc1c2c(=O)n(cn1)CC1CCCCC1
• InChI: InChI=1S/C24H36N4OS/c1-2-10-26-11-13-27(14-12-26)19-8-9-20-21(15-19)30-23-22(20)24(29)28(17-25-23)16-18-6-4-3-5-7-18/h17-19H,2-16H2,1H3
• InChIKey: XBRDURMXJAAYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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-(cyclohexylmethyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6405634
• LogD (pH = 7.4): 3.3574207
• Log P: 4.6423106
• 摩尔折射率: 125.9025 cm^3
• 极化性: 47.50888 Å^3
• 极化表面积: 39.15 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: 4
• 质子供体: 0
• Log P: 3.58
• LOG S: -3.5
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3