11-{[(5-methylpyrazin-2-yl)methyl]amino}-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: 842677
• 分子式: C24H22F3N5OS
• 平均质量: 485.5245896
• 单一同位素质量: 485.14971601
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H22F3N5OS/c1-14-9-29-18(10-28-14)11-30-17-5-6-19-20(8-17)34-22-21(19)23(33)32(13-31-22)12-15-3-2-4-16(7-15)24(25,26)27/h2-4,7,9-10,13,17,30H,5-6,8,11-12H2,1H3
• InChIKey: CSSJDASOSPAFPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-{[(5-methylpyrazin-2-yl)methyl]amino}-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-{[(5-methylpyrazin-2-yl)methyl]amino}-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-{[(5-methyl-2-pyrazinyl)methyl]amino}-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

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91729945
• LogD (pH = 7.4): 2.6446579
• Log P: 3.5228214
• 摩尔折射率: 124.4945 cm^3
• 极化性: 45.592796 Å^3
• 极化表面积: 70.48 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: 1
• Log P: 2.71
• LOG S: -6.48
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5