1-(4-methylquinazolin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 376806
• Molecular Formular: C22H21F3N4O2
• Molecular Mass: 430.4229496
• Monoisotopic Mass: 430.16166059
• SMILES: c1(N2C(C(=O)NCc3c(OC(F)(F)F)cccc3)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C22H21F3N4O2/c1-14-16-8-3-4-9-17(16)28-21(27-14)29-12-6-10-18(29)20(30)26-13-15-7-2-5-11-19(15)31-22(23,24)25/h2-5,7-9,11,18H,6,10,12-13H2,1H3,(H,26,30)
• InChIKey: DXYALUCKKOTSFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylquinazolin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(4-methylquinazolin-2-yl)-N-{[2-(trifluoromethoxy)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-(4-methyl-2-quinazolinyl)-N-[2-(trifluoromethoxy)benzyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.57792
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.979765
• LogD (pH = 7.4): 5.0109053
• Log P: 5.0113177
• Molar Refractivity: 105.5393 cm^3
• Polarizability: 41.7605 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.84
• LOG S: -6.86
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 5