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

• ChemBase ID: 523446
• Molecular Formular: C25H21F3N4OS
• Molecular Mass: 482.5206496
• Monoisotopic Mass: 482.13881697
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1c(SC)cccc1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C25H21F3N4OS/c1-34-21-12-5-3-10-19(21)24(33)30-15-22-31-20-11-4-2-9-18(20)23(32-22)29-14-16-7-6-8-17(13-16)25(26,27)28/h2-13H,14-15H2,1H3,(H,30,33)(H,29,31,32)
• InChIKey: XOIRYKLQOFNYAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.178455
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 6.07451
• LogD (pH = 7.4): 6.0847945
• Log P: 6.084927
• Molar Refractivity: 130.7514 cm^3
• Polarizability: 48.696415 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.82
• LOG S: -8.48
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6