2-(morpholin-4-yl)-1-(4-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)ethan-1-ol

• ChemBase ID: 673382
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: n1(ncc2c1nccc2)c1ccc(C(CN2CCOCC2)O)cc1
• Canonical SMILES: OC(c1ccc(cc1)n1ncc2c1nccc2)CN1CCOCC1
• InChI: InChI=1S/C18H20N4O2/c23-17(13-21-8-10-24-11-9-21)14-3-5-16(6-4-14)22-18-15(12-20-22)2-1-7-19-18/h1-7,12,17,23H,8-11,13H2
• InChIKey: ZMOZZVHAGKZUNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.152725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09146688
• LogD (pH = 7.4): 1.2014511
• Log P: 1.3202932
• Molar Refractivity: 92.1228 cm^3
• Polarizability: 36.507763 Å^3
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.85
• LOG S: -2.14
• Polar Surface Area: 63.41 Å^2
• Rotatable Bonds: 4