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

• ChemBase ID: 362161
• Molecular Formular: C12H10N4O
• Molecular Mass: 226.234
• Monoisotopic Mass: 226.08546096
• SMILES: c1(c2c(nc(c1)N)[nH]cc2)c1ncccc1O
• Canonical SMILES: Nc1cc(c2ncccc2O)c2c(n1)[nH]cc2
• InChI: InChI=1S/C12H10N4O/c13-10-6-8(7-3-5-15-12(7)16-10)11-9(17)2-1-4-14-11/h1-6,17H,(H3,13,15,16)
• InChIKey: NDEIYRPXDLLYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.026539
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3414718
• LogD (pH = 7.4): 1.4864386
• Log P: 1.499167
• Molar Refractivity: 64.5423 cm^3
• Polarizability: 25.791164 Å^3
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.32
• LOG S: -1.98
• Polar Surface Area: 87.82 Å^2
• Rotatable Bonds: 1