2-chloro-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}pyridine-4-carboxamide

• ChemBase ID: 759790
• Molecular Formular: C23H17ClF3N5O
• Molecular Mass: 471.8621896
• Monoisotopic Mass: 471.10737253
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1cc(ncc1)Cl)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Clc1nccc(c1)C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C23H17ClF3N5O/c24-19-11-15(8-9-28-19)22(33)30-13-20-31-18-7-2-1-6-17(18)21(32-20)29-12-14-4-3-5-16(10-14)23(25,26)27/h1-11H,12-13H2,(H,30,33)(H,29,31,32)
• InChIKey: JVAPTPHVQBCNOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.533054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.0407457
• LogD (pH = 7.4): 5.051029
• Log P: 5.0511622
• Molar Refractivity: 121.7017 cm^3
• Polarizability: 44.93207 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.94
• LOG S: -8.24
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6