methyl 6-[6-oxo-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate

• ChemBase ID: 344383
• Molecular Formular: C19H17N5O3
• Molecular Mass: 363.36998
• Monoisotopic Mass: 363.13313943
• SMILES: c12c(C(c3nc(C(=O)OC)ccc3)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: COC(=O)c1cccc(n1)C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C19H17N5O3/c1-27-19(26)16-6-2-5-15(22-16)13-8-17(25)23-18-14(13)10-21-24(18)11-12-4-3-7-20-9-12/h2-7,9-10,13H,8,11H2,1H3,(H,23,25)
• InChIKey: CUNYPZREHVWDKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-[6-oxo-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-[6-oxo-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate
• Synonyms: methyl 6-[6-oxo-1-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]pyridine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.215417
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9235161
• LogD (pH = 7.4): 1.060774
• Log P: 1.0629317
• Molar Refractivity: 108.5404 cm^3
• Polarizability: 36.744743 Å^3
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.13
• LOG S: -1.75
• Polar Surface Area: 99.0 Å^2
• Rotatable Bonds: 5