11-({[2-fluoro-5-(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 ID: 359471
• Molecular Formular: C24H20F4N4OS
• Molecular Mass: 488.5004128
• Monoisotopic Mass: 488.12939516
• SMILES: c12c(ncn(c1=O)Cc1ncccc1)sc1c2CCC(C1)NCc1cc(C(F)(F)F)ccc1F
• Canonical SMILES: Fc1ccc(cc1CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1ccccn1)C(F)(F)F
• InChI: InChI=1S/C24H20F4N4OS/c25-19-7-4-15(24(26,27)28)9-14(19)11-30-16-5-6-18-20(10-16)34-22-21(18)23(33)32(13-31-22)12-17-3-1-2-8-29-17/h1-4,7-9,13,16,30H,5-6,10-12H2
• InChIKey: WJCGFSDGOHFXAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-({[2-fluoro-5-(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 Traditional name: 11-({[2-fluoro-5-(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
• Synonyms: 7-{[2-fluoro-5-(trifluoromethyl)benzyl]amino}-3-(2-pyridinylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7497948
• LogD (pH = 7.4): 3.2781758
• Log P: 4.751826
• Molar Refractivity: 122.2763 cm^3
• Polarizability: 44.456345 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -6.72
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5