3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one

• ChemBase ID: 701208
• Molecular Formular: C13H11N7O
• Molecular Mass: 281.27274
• Monoisotopic Mass: 281.10250801
• SMILES: n12c(c(c(n1)C)c1c3c(nc(c1)N)[nH]cc3)cn[nH]c2=O
• Canonical SMILES: Nc1cc(c2c(n1)[nH]cc2)c1c(C)nn2c1cn[nH]c2=O
• InChI: InChI=1S/C13H11N7O/c1-6-11(9-5-16-18-13(21)20(9)19-6)8-4-10(14)17-12-7(8)2-3-15-12/h2-5H,1H3,(H,18,21)(H3,14,15,17)
• InChIKey: KOZRFPWABRLBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-methyl-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• IUPAC Traditional name: 3-{6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl}-2-methyl-6H-pyrazolo[1,5-d][1,2,4]triazin-7-one
• Synonyms: 3-(6-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-methylpyrazolo[1,5-d][1,2,4]triazin-7(6H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067837
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.28427497
• LogD (pH = 7.4): 0.50058675
• Log P: 0.5042427
• Molar Refractivity: 78.2348 cm^3
• Polarizability: 29.505932 Å^3
• Polar Surface Area: 113.98 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.41
• LOG S: -1.6
• Polar Surface Area: 117.75 Å^2
• Rotatable Bonds: 1