11-(cyclohexylamino)-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 498033
• 分子式: C24H26F3N3OS
• 平均质量: 461.5429496
• 单一同位素质量: 461.17486813
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NC1CCCCC1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NC1CCCCC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3OS/c25-24(26,27)16-6-4-5-15(11-16)13-30-14-28-22-21(23(30)31)19-10-9-18(12-20(19)32-22)29-17-7-2-1-3-8-17/h4-6,11,14,17-18,29H,1-3,7-10,12-13H2
• InChIKey: FYODYYFWDWJJBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(cyclohexylamino)-4-{[3-(trifluoromethyl)phenyl]methyl}-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-(cyclohexylamino)-4-{[3-(trifluoromethyl)phenyl]methyl}-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-(cyclohexylamino)-3-[3-(trifluoromethyl)benzyl]-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Log P: 5.820122
• 摩尔折射率: 121.1406 cm^3
• 极化性: 44.45537 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5898685
• LogD (pH = 7.4): 3.0824392

Provided by Chembridge

• Log P: 4.66
• LOG S: -6.74
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1