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

• ChemBase编号: 421447
• 分子式: C24H20F4N4OS
• 平均质量: 488.5004128
• 单一同位素质量: 488.12939516
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: Fc1cc(ccc1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccn1)C(F)(F)F
• InChI: InChI=1S/C24H20F4N4OS/c25-19-9-15(24(26,27)28)5-4-14(19)11-30-16-6-7-18-20(10-16)34-22-21(18)23(33)32(13-31-22)12-17-3-1-2-8-29-17/h1-5,8-9,13,16,30H,6-7,10-12H2
• InChIKey: BBYPMPHDHIKZNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-({[2-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)-4-(pyridin-2-ylmethyl)-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-({[2-fluoro-4-(trifluoromethyl)phenyl]methyl}amino)-4-(pyridin-2-ylmethyl)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 7-{[2-fluoro-4-(trifluoromethyl)benzyl]amino}-3-(2-pyridinylmethyl)-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: 1
• LogD (pH = 5.5): 1.7360736
• LogD (pH = 7.4): 3.2470608
• Log P: 4.751826
• 摩尔折射率: 122.2763 cm^3
• 极化性: 44.456303 Å^3
• 极化表面积: 57.59 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: 4
• 质子供体: 1
• Log P: 3.31
• LOG S: -6.77
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5