1-ethyl-4-[2-(pyridin-2-yl)pyrimidin-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 501798
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: c12c(NC(=O)CC1c1cnc(nc1)c1ncccc1)n(nc2)CC
• Canonical SMILES: CCn1ncc2c1NC(=O)CC2c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H16N6O/c1-2-23-17-13(10-21-23)12(7-15(24)22-17)11-8-19-16(20-9-11)14-5-3-4-6-18-14/h3-6,8-10,12H,2,7H2,1H3,(H,22,24)
• InChIKey: JECMJBNVMCFHQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.263529
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.272089
• LogD (pH = 7.4): 1.2721877
• Log P: 1.2721895
• Molar Refractivity: 111.2813 cm^3
• Polarizability: 33.924282 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.14
• LOG S: -2.97
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 3