6-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 735229
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C16H25N3O2/c1-11(2)9-19-5-4-13(10-19)7-18-16(21)14-8-17-12(3)6-15(14)20/h6,8,11,13H,4-5,7,9-10H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: OXAOYBMWCRGANB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 6-methyl-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}-4-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(1-isobutylpyrrolidin-3-yl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.133127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.5027957
• LogD (pH = 7.4): -1.0490783
• Log P: 0.80849904
• Molar Refractivity: 85.5422 cm^3
• Polarizability: 32.202335 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: 0.26
• LOG S: -2.86
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5