6-{6-[(propan-2-yl)amino]pyridin-3-yl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 324285
• Molecular Formular: C15H16N4O
• Molecular Mass: 268.31374
• Monoisotopic Mass: 268.13241115
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cnc(NC(C)C)cc1
• Canonical SMILES: CC(Nc1ccc(cn1)N1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C15H16N4O/c1-10(2)18-14-6-5-11(8-17-14)19-9-13-12(15(19)20)4-3-7-16-13/h3-8,10H,9H2,1-2H3,(H,17,18)
• InChIKey: VTLAPIHLRGGIFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{6-[(propan-2-yl)amino]pyridin-3-yl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[6-(isopropylamino)pyridin-3-yl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[6-(isopropylamino)pyridin-3-yl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3736
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8343339
• LogD (pH = 7.4): 1.1606779
• Log P: 1.1671697
• Molar Refractivity: 78.1007 cm^3
• Polarizability: 28.912945 Å^3
• Polar Surface Area: 58.12 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: 2.17
• LOG S: -3.01
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3