N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase ID: 467489
• Molecular Formular: C16H14N6O
• Molecular Mass: 306.32196
• Monoisotopic Mass: 306.1229091
• SMILES: n1c(noc1CCNc1nc2[nH]ccc2cc1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)CCNc1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C16H14N6O/c1-2-12(10-17-7-1)16-21-14(23-22-16)6-9-18-13-4-3-11-5-8-19-15(11)20-13/h1-5,7-8,10H,6,9H2,(H2,18,19,20)
• InChIKey: LKSFJLRQMZNCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC Traditional name: N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrrolo[2,3-b]pyridin-6-amine
• Synonyms: N-[2-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)ethyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.506649
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7175554
• LogD (pH = 7.4): 2.3979409
• Log P: 2.420536
• Molar Refractivity: 97.9568 cm^3
• Polarizability: 32.800365 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.33
• LOG S: -3.42
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 5