N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzenesulfonamide

• ChemBase ID: 861958
• Molecular Formular: C24H24N4O2S
• Molecular Mass: 432.53796
• Monoisotopic Mass: 432.16199703
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1)c1ccccc1
• Canonical SMILES: O=S(=O)(c1ccccc1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C24H24N4O2S/c29-31(30,20-13-5-2-6-14-20)26-18-23-27-22-16-8-7-15-21(22)24(28-23)25-17-9-12-19-10-3-1-4-11-19/h1-8,10-11,13-16,26H,9,12,17-18H2,(H,25,27,28)
• InChIKey: YVZUAKBHZKNQEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzenesulfonamide
• IUPAC Traditional name: N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzenesulfonamide
• Synonyms: N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.160647
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.1255193
• LogD (pH = 7.4): 5.135437
• Log P: 5.136262
• Molar Refractivity: 124.4543 cm^3
• Polarizability: 48.947834 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.91
• LOG S: -6.51
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8