1-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 379248
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(c(=O)n(ccc1)C)C(=O)NCCC1N(CCC1)C
• Canonical SMILES: CN1CCCC1CCNC(=O)c1cccn(c1=O)C
• InChI: InChI=1S/C14H21N3O2/c1-16-9-3-5-11(16)7-8-15-13(18)12-6-4-10-17(2)14(12)19/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,15,18)
• InChIKey: CRWARHISKIXNFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxopyridine-3-carboxamide
• Synonyms: 1-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.520758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.562236
• LogD (pH = 7.4): -2.1869113
• Log P: -0.21131669
• Molar Refractivity: 75.8309 cm^3
• Polarizability: 28.52327 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.62
• LOG S: -1.9
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 4