6-[2-(pyridin-3-yloxy)propyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 680676
• Molecular Formular: C15H15N3O2
• Molecular Mass: 269.2985
• Monoisotopic Mass: 269.11642674
• SMILES: N1(C(=O)c2c(C1)nccc2)CC(Oc1cnccc1)C
• Canonical SMILES: CC(CN1Cc2c(C1=O)cccn2)Oc1cccnc1
• InChI: InChI=1S/C15H15N3O2/c1-11(20-12-4-2-6-16-8-12)9-18-10-14-13(15(18)19)5-3-7-17-14/h2-8,11H,9-10H2,1H3
• InChIKey: GEMSPDGFUXWZRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.976757
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.66081226
• LogD (pH = 7.4): 0.7282685
• Log P: 0.72921723
• Molar Refractivity: 73.6194 cm^3
• Polarizability: 28.278679 Å^3
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.15
• LOG S: -2.15
• Polar Surface Area: 55.32 Å^2
• Rotatable Bonds: 4