1-phenyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}methanesulfonamide

• ChemBase ID: 574928
• Molecular Formular: C24H21F3N4O2S
• Molecular Mass: 486.5093496
• Monoisotopic Mass: 486.13373159
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1)Cc1ccccc1
• Canonical SMILES: O=S(=O)(Cc1ccccc1)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C24H21F3N4O2S/c25-24(26,27)19-10-6-9-18(13-19)14-28-23-20-11-4-5-12-21(20)30-22(31-23)15-29-34(32,33)16-17-7-2-1-3-8-17/h1-13,29H,14-16H2,(H,28,30,31)
• InChIKey: WFOGMDMIBZAADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}methanesulfonamide
• IUPAC Traditional name: 1-phenyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}methanesulfonamide
• Synonyms: 1-phenyl-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.232632
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.156338
• LogD (pH = 7.4): 5.160343
• Log P: 5.1663094
• Molar Refractivity: 125.6594 cm^3
• Polarizability: 48.155693 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.57
• LOG S: -7.59
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7