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

• ChemBase ID: 492304
• Molecular Formular: C16H17N3O
• Molecular Mass: 267.32568
• Monoisotopic Mass: 267.13716218
• SMILES: C1(=O)N(Cc2c1cccn2)CCCCc1ncccc1
• Canonical SMILES: O=C1N(CCCCc2ccccn2)Cc2c1cccn2
• InChI: InChI=1S/C16H17N3O/c20-16-14-8-5-10-18-15(14)12-19(16)11-4-2-7-13-6-1-3-9-17-13/h1,3,5-6,8-10H,2,4,7,11-12H2
• InChIKey: ZSMITTSWYYANAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.986252
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1115791
• LogD (pH = 7.4): 1.4382558
• Log P: 1.4447802
• Molar Refractivity: 76.7942 cm^3
• Polarizability: 29.356157 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.33
• LOG S: -0.99
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5