6-ethyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide

• ChemBase ID: 655877
• Molecular Formular: C14H21N3O2
• Molecular Mass: 263.33544
• Monoisotopic Mass: 263.16337693
• SMILES: c1(cc(=O)[nH]c(c1)CC)C(=O)NCCN1CCCC1
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C14H21N3O2/c1-2-12-9-11(10-13(18)16-12)14(19)15-5-8-17-6-3-4-7-17/h9-10H,2-8H2,1H3,(H,15,19)(H,16,18)
• InChIKey: QGYNIGUJJPSSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,2-dihydropyridine-4-carboxamide
• IUPAC Traditional name: 2-ethyl-6-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1H-pyridine-4-carboxamide
• Synonyms: 6-ethyl-2-oxo-N-(2-pyrrolidin-1-ylethyl)-1,2-dihydropyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.939769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8909285
• LogD (pH = 7.4): -1.1473396
• Log P: 0.017686319
• Molar Refractivity: 76.6666 cm^3
• Polarizability: 28.52327 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.21
• LOG S: -2.61
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5