2-{[6-(3,5-difluorophenyl)quinazolin-4-yl]amino}ethan-1-ol

• ChemBase ID: 691038
• Molecular Formular: C16H13F2N3O
• Molecular Mass: 301.2907264
• Monoisotopic Mass: 301.10266849
• SMILES: c12cc(c3cc(cc(c3)F)F)ccc2ncnc1NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1cc(F)cc(c1)F
• InChI: InChI=1S/C16H13F2N3O/c17-12-5-11(6-13(18)8-12)10-1-2-15-14(7-10)16(19-3-4-22)21-9-20-15/h1-2,5-9,22H,3-4H2,(H,19,20,21)
• InChIKey: GNBWGFSARMKRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[6-(3,5-difluorophenyl)quinazolin-4-yl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[6-(3,5-difluorophenyl)quinazolin-4-yl]amino}ethanol
• Synonyms: 2-{[6-(3,5-difluorophenyl)quinazolin-4-yl]amino}ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585431
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6606755
• LogD (pH = 7.4): 2.733806
• Log P: 2.7348254
• Molar Refractivity: 81.1691 cm^3
• Polarizability: 31.729536 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.83
• LOG S: -3.81
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4