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

• ChemBase ID: 833349
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: c12nc(cc(c1cc[nH]2)c1ccc(cc1)CCO)N
• Canonical SMILES: OCCc1ccc(cc1)c1cc(N)nc2c1cc[nH]2
• InChI: InChI=1S/C15H15N3O/c16-14-9-13(12-5-7-17-15(12)18-14)11-3-1-10(2-4-11)6-8-19/h1-5,7,9,19H,6,8H2,(H3,16,17,18)
• InChIKey: IEDWMGRZLCHTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993888
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.3044742
• LogD (pH = 7.4): 2.1177285
• Log P: 2.155866
• Molar Refractivity: 76.6612 cm^3
• Polarizability: 30.334267 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.2
• LOG S: -2.93
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 3