2-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide

• ChemBase ID: 451406
• Molecular Formular: C15H22N4O2
• Molecular Mass: 290.36078
• Monoisotopic Mass: 290.17427596
• SMILES: c1(c(nccc1)N(C)C)C(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNC(=O)c1cccnc1N(C)C
• InChI: InChI=1S/C15H22N4O2/c1-18(2)14-12(6-3-8-16-14)15(21)17-9-5-11-19-10-4-7-13(19)20/h3,6,8H,4-5,7,9-11H2,1-2H3,(H,17,21)
• InChIKey: FMQYDURUWAYCDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
• IUPAC Traditional name: 2-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyridine-3-carboxamide
• Synonyms: 2-(dimethylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.227119
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10199146
• LogD (pH = 7.4): 0.06229849
• Log P: 0.0648927
• Molar Refractivity: 82.6693 cm^3
• Polarizability: 30.480497 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.4
• LOG S: -1.66
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6