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

• ChemBase ID: 740651
• Molecular Formular: C14H19N3O2
• Molecular Mass: 261.31956
• Monoisotopic Mass: 261.14772686
• SMILES: C1(=O)N(Cc2c1cccn2)CCCN1CCOCC1
• Canonical SMILES: O=C1N(CCCN2CCOCC2)Cc2c1cccn2
• InChI: InChI=1S/C14H19N3O2/c18-14-12-3-1-4-15-13(12)11-17(14)6-2-5-16-7-9-19-10-8-16/h1,3-4H,2,5-11H2
• InChIKey: AUWBJOTVQDNOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986085
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5318888
• LogD (pH = 7.4): -0.34262085
• Log P: -0.25363117
• Molar Refractivity: 72.7643 cm^3
• Polarizability: 27.763784 Å^3
• Polar Surface Area: 45.67 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: 0.26
• LOG S: -2.64
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 4