2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

• ChemBase ID: 312760
• Molecular Formular: C12H11N3O
• Molecular Mass: 213.23524
• Monoisotopic Mass: 213.09021199
• SMILES: c1nccc(c1)c1[nH]c2c(c1)C(=O)NCC2
• Canonical SMILES: O=C1NCCc2c1cc([nH]2)c1ccncc1
• InChI: InChI=1S/C12H11N3O/c16-12-9-7-11(8-1-4-13-5-2-8)15-10(9)3-6-14-12/h1-2,4-5,7,15H,3,6H2,(H,14,16)
• InChIKey: DKXHSOUZPMHNIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• IUPAC Traditional name: 2-(pyridin-4-yl)-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one
• Synonyms: PHA-767491

Database IDs

• CAS Number: 845714-00-3

CALCULATED PROPERTIES

• Acid pKa: 11.970495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.07001411
• LogD (pH = 7.4): 0.20604421
• Log P: 0.2081885
• Molar Refractivity: 60.9462 cm^3
• Polarizability: 23.865978 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: CDK

Product Information

• Salt Data: Free Base