N-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}pyridin-2-yl)acetamide

• ChemBase ID: 476635
• Molecular Formular: C13H11N5O
• Molecular Mass: 253.25934
• Monoisotopic Mass: 253.09636
• SMILES: n1(ncc2c1nccc2)c1cnc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cn1)n1ncc2c1nccc2
• InChI: InChI=1S/C13H11N5O/c1-9(19)17-12-5-4-11(8-15-12)18-13-10(7-16-18)3-2-6-14-13/h2-8H,1H3,(H,15,17,19)
• InChIKey: USZSWWDDQDNUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{1H-pyrazolo[3,4-b]pyridin-1-yl}pyridin-2-yl)acetamide
• IUPAC Traditional name: N-(5-{pyrazolo[3,4-b]pyridin-1-yl}pyridin-2-yl)acetamide
• Synonyms: N-[5-(1H-pyrazolo[3,4-b]pyridin-1-yl)pyridin-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8370247
• LogD (pH = 7.4): 0.84215784
• Log P: 0.8422273
• Molar Refractivity: 71.5627 cm^3
• Polarizability: 27.336237 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -2.3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 2