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

• ChemBase ID: 530033
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c12c([nH]cc2)nccc1c1ccc(C(CN2CCOCC2)O)cc1
• Canonical SMILES: OC(c1ccc(cc1)c1ccnc2c1cc[nH]2)CN1CCOCC1
• InChI: InChI=1S/C19H21N3O2/c23-18(13-22-9-11-24-12-10-22)15-3-1-14(2-4-15)16-5-7-20-19-17(16)6-8-21-19/h1-8,18,23H,9-13H2,(H,20,21)
• InChIKey: AHHRGXORQVZYDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.05311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.56071156
• LogD (pH = 7.4): 1.8546286
• Log P: 1.9615842
• Molar Refractivity: 93.6561 cm^3
• Polarizability: 38.11514 Å^3
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.46
• LOG S: -2.65
• Polar Surface Area: 61.38 Å^2
• Rotatable Bonds: 4