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

• ChemBase ID: 680212
• Molecular Formular: C12H12N4O
• Molecular Mass: 228.24988
• Monoisotopic Mass: 228.10111102
• SMILES: C1(=O)N(Cc2c1cccn2)CCc1nc[nH]c1
• Canonical SMILES: O=C1N(CCc2nc[nH]c2)Cc2c1cccn2
• InChI: InChI=1S/C12H12N4O/c17-12-10-2-1-4-14-11(10)7-16(12)5-3-9-6-13-8-15-9/h1-2,4,6,8H,3,5,7H2,(H,13,15)
• InChIKey: UBIYXRDBJKUVHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(1H-imidazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[2-(1H-imidazol-4-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[2-(1H-imidazol-4-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.048386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97885317
• LogD (pH = 7.4): -0.24125975
• Log P: -0.18924727
• Molar Refractivity: 62.5499 cm^3
• Polarizability: 23.479074 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.48
• LOG S: -1.76
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3