N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 828237
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(cn(c(=O)cc1)C)C(=O)NCc1cc2c(nc1)CCC2
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)NCc1cnc2c(c1)CCC2
• InChI: InChI=1S/C16H17N3O2/c1-19-10-13(5-6-15(19)20)16(21)18-9-11-7-12-3-2-4-14(12)17-8-11/h5-8,10H,2-4,9H2,1H3,(H,18,21)
• InChIKey: CEYGSMASUZMWKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-1-methyl-6-oxopyridine-3-carboxamide
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09922471
• LogD (pH = 7.4): 0.4726955
• Log P: 0.4807275
• Molar Refractivity: 80.5732 cm^3
• Polarizability: 30.01126 Å^3
• Polar Surface Area: 62.3 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: 0.6
• LOG S: -0.48
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3