2-(dimethyl-1,3-thiazol-5-yl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide

• ChemBase ID: 318602
• Molecular Formular: C24H22F3N5OS
• Molecular Mass: 485.5245896
• Monoisotopic Mass: 485.14971601
• SMILES: c1(sc(nc1C)C)CC(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C24H22F3N5OS/c1-14-20(34-15(2)30-14)11-22(33)28-13-21-31-19-9-4-3-8-18(19)23(32-21)29-12-16-6-5-7-17(10-16)24(25,26)27/h3-10H,11-13H2,1-2H3,(H,28,33)(H,29,31,32)
• InChIKey: KXWQHBNAKOEFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}acetamide
• Synonyms: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.897509
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.6579933
• LogD (pH = 7.4): 4.670174
• Log P: 4.6703324
• Molar Refractivity: 126.0686 cm^3
• Polarizability: 47.231453 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.08
• LOG S: -8.06
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7