4-butyl-11-({[2-fluoro-4-(trifluoromethyl)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: 489663
• 分子式: C22H23F4N3OS
• 平均质量: 453.4961328
• 单一同位素质量: 453.14979625
• SMILES: c12c(ncn(c2=O)CCCC)sc2c1CCC(C2)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: CCCCn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C22H23F4N3OS/c1-2-3-8-29-12-28-20-19(21(29)30)16-7-6-15(10-18(16)31-20)27-11-13-4-5-14(9-17(13)23)22(24,25)26/h4-5,9,12,15,27H,2-3,6-8,10-11H2,1H3
• InChIKey: WAEJKSWQKMLHFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-butyl-11-({[2-fluoro-4-(trifluoromethyl)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-butyl-11-({[2-fluoro-4-(trifluoromethyl)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-butyl-7-{[2-fluoro-4-(trifluoromethyl)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: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4742956
• LogD (pH = 7.4): 3.9819043
• Log P: 5.487452
• 摩尔折射率: 114.2164 cm^3
• 极化性: 41.296787 Å^3
• 极化表面积: 44.7 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: 3
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.63
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4