2-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine

• ChemBase ID: 860872
• Molecular Formular: C26H25N5OS
• Molecular Mass: 455.5746
• Monoisotopic Mass: 455.17798145
• SMILES: n1c(c2c(nc1CN(Cc1c3c(nccc3)c(cc1)OC)C)cccc2)NCc1sccc1
• Canonical SMILES: COc1ccc(c2c1nccc2)CN(Cc1nc(NCc2cccs2)c2c(n1)cccc2)C
• InChI: InChI=1S/C26H25N5OS/c1-31(16-18-11-12-23(32-2)25-20(18)9-5-13-27-25)17-24-29-22-10-4-3-8-21(22)26(30-24)28-15-19-7-6-14-33-19/h3-14H,15-17H2,1-2H3,(H,28,29,30)
• InChIKey: OLFLNFIWQQKBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• IUPAC Traditional name: 2-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-N-(thiophen-2-ylmethyl)quinazolin-4-amine
• Synonyms: 2-{[[(8-methoxy-5-quinolinyl)methyl](methyl)amino]methyl}-N-(2-thienylmethyl)-4-quinazolinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.822891
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.189487
• LogD (pH = 7.4): 5.2707696
• Log P: 5.336968
• Molar Refractivity: 133.8608 cm^3
• Polarizability: 53.10249 Å^3
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.76
• LOG S: -5.58
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 7