2-{benzyl[(4-{[1-(4-fluorophenyl)ethyl]amino}quinazolin-2-yl)methyl]amino}ethan-1-ol

• ChemBase ID: 510035
• Molecular Formular: C26H27FN4O
• Molecular Mass: 430.5171832
• Monoisotopic Mass: 430.21688972
• SMILES: c1(nc(nc2c1cccc2)CN(Cc1ccccc1)CCO)NC(c1ccc(cc1)F)C
• Canonical SMILES: OCCN(Cc1nc(NC(c2ccc(cc2)F)C)c2c(n1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H27FN4O/c1-19(21-11-13-22(27)14-12-21)28-26-23-9-5-6-10-24(23)29-25(30-26)18-31(15-16-32)17-20-7-3-2-4-8-20/h2-14,19,32H,15-18H2,1H3,(H,28,29,30)
• InChIKey: NIVSWILXFPOMIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{benzyl[(4-{[1-(4-fluorophenyl)ethyl]amino}quinazolin-2-yl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{benzyl[(4-{[1-(4-fluorophenyl)ethyl]amino}quinazolin-2-yl)methyl]amino}ethanol
• Synonyms: 2-{benzyl[(4-{[1-(4-fluorophenyl)ethyl]amino}-2-quinazolinyl)methyl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.589052
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.6084337
• LogD (pH = 7.4): 5.3103104
• Log P: 5.333259
• Molar Refractivity: 127.5139 cm^3
• Polarizability: 49.23178 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.82
• LOG S: -4.77
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 9