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

• ChemBase ID: 722502
• Molecular Formular: C20H21F3N4O2S
• Molecular Mass: 438.4665496
• Monoisotopic Mass: 438.13373159
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCc1cc(C(F)(F)F)ccc1)CCC
• Canonical SMILES: CCCS(=O)(=O)NCc1nc(NCc2cccc(c2)C(F)(F)F)c2c(n1)cccc2
• InChI: InChI=1S/C20H21F3N4O2S/c1-2-10-30(28,29)25-13-18-26-17-9-4-3-8-16(17)19(27-18)24-12-14-6-5-7-15(11-14)20(21,22)23/h3-9,11,25H,2,10,12-13H2,1H3,(H,24,26,27)
• InChIKey: AYKUNDJFSKGNSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.68406
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.273572
• LogD (pH = 7.4): 4.281258
• Log P: 4.2834616
• Molar Refractivity: 110.3194 cm^3
• Polarizability: 42.300217 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.94
• LOG S: -6.65
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5