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

• ChemBase ID: 400100
• Molecular Formular: C23H18F3N5O
• Molecular Mass: 437.4171296
• Monoisotopic Mass: 437.14634488
• SMILES: c1(nc(nc2c1cccc2)CNC(=O)c1cnccc1)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccnc1)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C23H18F3N5O/c24-23(25,26)17-7-3-5-15(11-17)12-28-21-18-8-1-2-9-19(18)30-20(31-21)14-29-22(32)16-6-4-10-27-13-16/h1-11,13H,12,14H2,(H,29,32)(H,28,30,31)
• InChIKey: PFHJWLHVUJUELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.564321
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.178058
• LogD (pH = 7.4): 4.1933765
• Log P: 4.1935744
• Molar Refractivity: 115.8356 cm^3
• Polarizability: 42.945515 Å^3
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.15
• LOG S: -7.29
• Polar Surface Area: 79.8 Å^2
• Rotatable Bonds: 6