1-methyl-3-propyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 398034
• Molecular Formular: C25H25F3N6O
• Molecular Mass: 482.5008096
• Monoisotopic Mass: 482.20419411
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2)C
• InChI: InChI=1S/C25H25F3N6O/c1-3-7-18-13-21(34(2)33-18)24(35)30-15-22-31-20-11-5-4-10-19(20)23(32-22)29-14-16-8-6-9-17(12-16)25(26,27)28/h4-6,8-13H,3,7,14-15H2,1-2H3,(H,30,35)(H,29,31,32)
• InChIKey: SFCKKZMYZCLYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-propyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-5-propyl-N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}pyrazole-3-carboxamide
• Synonyms: 1-methyl-3-propyl-N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.165393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.905147
• LogD (pH = 7.4): 4.915499
• Log P: 4.9156327
• Molar Refractivity: 140.5928 cm^3
• Polarizability: 47.87375 Å^3
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.91
• LOG S: -9.03
• Polar Surface Area: 84.73 Å^2
• Rotatable Bonds: 6