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

• ChemBase ID: 705062
• Molecular Formular: C22H22N4O2S2
• Molecular Mass: 438.56568
• Monoisotopic Mass: 438.11841796
• SMILES: S(=O)(=O)(c1sccc1)NCc1nc(c2c(n1)cccc2)NCCCc1ccccc1
• Canonical SMILES: O=S(=O)(c1cccs1)NCc1nc(NCCCc2ccccc2)c2c(n1)cccc2
• InChI: InChI=1S/C22H22N4O2S2/c27-30(28,21-13-7-15-29-21)24-16-20-25-19-12-5-4-11-18(19)22(26-20)23-14-6-10-17-8-2-1-3-9-17/h1-5,7-9,11-13,15,24H,6,10,14,16H2,(H,23,25,26)
• InChIKey: ASENUMUNFGGRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.775032
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.8643236
• LogD (pH = 7.4): 4.8587418
• Log P: 4.8752413
• Molar Refractivity: 120.72 cm^3
• Polarizability: 47.61157 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: 4.82
• LOG S: -6.44
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 8