4-acetyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzene-1-sulfonamide

• ChemBase ID: 724436
• Molecular Formular: C26H26N4O3S
• Molecular Mass: 474.57464
• Monoisotopic Mass: 474.17256171
• SMILES: S(=O)(=O)(NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1)c1ccc(C(=O)C)cc1
• Canonical SMILES: CC(=O)c1ccc(cc1)S(=O)(=O)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C26H26N4O3S/c1-19(31)21-13-15-22(16-14-21)34(32,33)28-18-25-29-24-12-6-5-11-23(24)26(30-25)27-17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-16,28H,7,10,17-18H2,1H3,(H,27,29,30)
• InChIKey: VJUNQIOTOOGOAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-acetyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-acetyl-N-({4-[(3-phenylpropyl)amino]quinazolin-2-yl}methyl)benzenesulfonamide
• Synonyms: 4-acetyl-N-({4-[(3-phenylpropyl)amino]-2-quinazolinyl}methyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.82679
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.5969305
• LogD (pH = 7.4): 4.6060543
• Log P: 4.6076736
• Molar Refractivity: 134.8571 cm^3
• Polarizability: 52.670143 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.99
• LOG S: -6.73
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 9