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

• ChemBase编号: 836729
• 分子式: C24H21F3N4O2S
• 平均质量: 486.5093496
• 单一同位素质量: 486.13373159
• SMILES: c12c(ncn(c1=O)Cc1ccncc1)sc1c2CCC(C1)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=c1n(cnc2c1c1CCC(Cc1s2)NCc1ccccc1OC(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C24H21F3N4O2S/c25-24(26,27)33-19-4-2-1-3-16(19)12-29-17-5-6-18-20(11-17)34-22-21(18)23(32)31(14-30-22)13-15-7-9-28-10-8-15/h1-4,7-10,14,17,29H,5-6,11-13H2
• InChIKey: SHHMGKZJNANQTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-ylmethyl)-11-({[2-(trifluoromethoxy)phenyl]methyl}amino)-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-(pyridin-4-ylmethyl)-11-({[2-(trifluoromethoxy)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-(4-pyridinylmethyl)-7-{[2-(trifluoromethoxy)benzyl]amino}-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: 1
• LogD (pH = 5.5): 1.8952286
• LogD (pH = 7.4): 3.4077985
• Log P: 5.080915
• 摩尔折射率: 119.6787 cm^3
• 极化性: 45.427597 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.31
• LOG S: -5.95
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6