N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}ethane-1-sulfonamide

• ChemBase ID: 725735
• Molecular Formular: C19H19F3N4O2S
• Molecular Mass: 424.4399696
• Monoisotopic Mass: 424.11808153
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1)CC
• Canonical SMILES: CCS(=O)(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C19H19F3N4O2S/c1-2-29(27,28)24-12-17-25-16-9-4-3-8-15(16)18(26-17)23-11-13-6-5-7-14(10-13)19(20,21)22/h3-10,24H,2,11-12H2,1H3,(H,23,25,26)
• InChIKey: DWMSHRFXRLQDPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}ethane-1-sulfonamide
• IUPAC Traditional name: N-{[4-({[3-(trifluoromethyl)phenyl]methyl}amino)quinazolin-2-yl]methyl}ethanesulfonamide
• Synonyms: N-[(4-{[3-(trifluoromethyl)benzyl]amino}-2-quinazolinyl)methyl]ethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7803771
• LogD (pH = 7.4): 3.7888355
• Log P: 3.7902524
• Molar Refractivity: 105.7954 cm^3
• Polarizability: 40.473713 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.41
• LOG S: -6.26
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5