4-(8-hydroxyquinolin-2-yl)-1-methyl-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 410170
• Molecular Formular: C21H17N5O2
• Molecular Mass: 371.39198
• Monoisotopic Mass: 371.13822481
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1nc2c(O)cccc2cc1
• Canonical SMILES: O=C1CC(c2ccc3c(n2)c(O)ccc3)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C21H17N5O2/c1-26-21-18(20(25-26)13-5-3-9-22-11-13)14(10-17(28)24-21)15-8-7-12-4-2-6-16(27)19(12)23-15/h2-9,11,14,27H,10H2,1H3,(H,24,28)
• InChIKey: DEBRURTXVCLEPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(8-hydroxyquinolin-2-yl)-1-methyl-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(8-hydroxyquinolin-2-yl)-1-methyl-3-(pyridin-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(8-hydroxyquinolin-2-yl)-1-methyl-3-pyridin-3-yl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3224745
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2277453
• LogD (pH = 7.4): 2.2484295
• Log P: 2.2539687
• Molar Refractivity: 115.0978 cm^3
• Polarizability: 41.77196 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.88
• LOG S: -2.93
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 2