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

• ChemBase ID: 707383
• Molecular Formular: C21H34N4O2
• Molecular Mass: 374.52026
• Monoisotopic Mass: 374.26817635
• SMILES: N1(c2ncc(C(=O)NCC3CN(CC(C)C)CC3)cc2)CC(OCC1)(C)C
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N1CCOC(C1)(C)C)C
• InChI: InChI=1S/C21H34N4O2/c1-16(2)13-24-8-7-17(14-24)11-23-20(26)18-5-6-19(22-12-18)25-9-10-27-21(3,4)15-25/h5-6,12,16-17H,7-11,13-15H2,1-4H3,(H,23,26)
• InChIKey: WKEPCLPNLKZLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.601831
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1827502
• LogD (pH = 7.4): -0.12845995
• Log P: 2.3397405
• Molar Refractivity: 110.0633 cm^3
• Polarizability: 41.786385 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.41
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6