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

• ChemBase ID: 777155
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: c1(c2c(nc(c1)N)[nH]cc2)c1c(ccc(c1)C)O
• Canonical SMILES: Cc1ccc(c(c1)c1cc(N)nc2c1cc[nH]2)O
• InChI: InChI=1S/C14H13N3O/c1-8-2-3-12(18)11(6-8)10-7-13(15)17-14-9(10)4-5-16-14/h2-7,18H,1H3,(H3,15,16,17)
• InChIKey: RYXFDVSRCYEWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 2
• H Donor: 3
• Log P: 2.48
• LOG S: -2.48
• Polar Surface Area: 74.93 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 9.908213
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3158014
• LogD (pH = 7.4): 2.8293982
• Log P: 2.8444104
• Molar Refractivity: 72.1124 cm^3
• Polarizability: 28.478415 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 1