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

• ChemBase ID: 318357
• Molecular Formular: C14H19N3O
• Molecular Mass: 245.32016
• Monoisotopic Mass: 245.15281224
• SMILES: C1(=O)N(Cc2c1cccn2)CCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCN1Cc2c(C1=O)cccn2
• InChI: InChI=1S/C14H19N3O/c1-16-8-3-4-11(16)6-9-17-10-13-12(14(17)18)5-2-7-15-13/h2,5,7,11H,3-4,6,8-10H2,1H3
• InChIKey: SUAISPLKIHGCCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9860525
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.8031948
• LogD (pH = 7.4): -1.2420206
• Log P: 0.4304338
• Molar Refractivity: 70.901 cm^3
• Polarizability: 27.059732 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.91
• LOG S: -1.77
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 3