6-oxo-N-propyl-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide

• ChemBase ID: 826283
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c1(C(=O)N(Cc2cnccc2)CCC)[nH]c(=O)ccc1
• Canonical SMILES: CCCN(C(=O)c1cccc(=O)[nH]1)Cc1cccnc1
• InChI: InChI=1S/C15H17N3O2/c1-2-9-18(11-12-5-4-8-16-10-12)15(20)13-6-3-7-14(19)17-13/h3-8,10H,2,9,11H2,1H3,(H,17,19)
• InChIKey: WVYKECYBNSLHIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-propyl-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 6-oxo-N-propyl-N-(pyridin-3-ylmethyl)-1H-pyridine-2-carboxamide
• Synonyms: 6-oxo-N-propyl-N-(pyridin-3-ylmethyl)-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.567428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5987321
• LogD (pH = 7.4): 0.66741234
• Log P: 0.671029
• Molar Refractivity: 78.6945 cm^3
• Polarizability: 29.049593 Å^3
• Polar Surface Area: 62.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.13
• LOG S: -1.3
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 5