2-[(6-{1H-pyrazolo[3,4-b]pyridin-1-yl}quinazolin-4-yl)amino]ethan-1-ol

• ChemBase ID: 771960
• Molecular Formular: C16H14N6O
• Molecular Mass: 306.32196
• Monoisotopic Mass: 306.1229091
• SMILES: n1(ncc2c1nccc2)c1cc2c(ncnc2cc1)NCCO
• Canonical SMILES: OCCNc1ncnc2c1cc(cc2)n1ncc2c1nccc2
• InChI: InChI=1S/C16H14N6O/c23-7-6-17-15-13-8-12(3-4-14(13)19-10-20-15)22-16-11(9-21-22)2-1-5-18-16/h1-5,8-10,23H,6-7H2,(H,17,19,20)
• InChIKey: GTYSKMFESYQEAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.585339
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.92914474
• LogD (pH = 7.4): 1.0548106
• Log P: 1.0566822
• Molar Refractivity: 88.0852 cm^3
• Polarizability: 34.519314 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.85
• LOG S: -4.12
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 4