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

• ChemBase ID: 529714
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c2cc3c(ncnc3cc2)NCCO)c([nH]nc1C)C
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)c1c(C)n[nH]c1C
• InChI: InChI=1S/C15H17N5O/c1-9-14(10(2)20-19-9)11-3-4-13-12(7-11)15(16-5-6-21)18-8-17-13/h3-4,7-8,21H,5-6H2,1-2H3,(H,19,20)(H,16,17,18)
• InChIKey: GENZKGIBFAPPIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.190845
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.0143788
• LogD (pH = 7.4): 1.0835814
• Log P: 1.084537
• Molar Refractivity: 84.1649 cm^3
• Polarizability: 32.788395 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.96
• LOG S: -2.94
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 4