4,6-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 458128
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1c(N2CCOCC2)nccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H22N4O3/c1-12-10-13(2)21-18(24)15(12)17(23)20-11-14-4-3-5-19-16(14)22-6-8-25-9-7-22/h3-5,10H,6-9,11H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: NXWHEYNQACBBOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 4,6-dimethyl-N-{[2-(morpholin-4-yl)pyridin-3-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: 4,6-dimethyl-N-{[2-(4-morpholinyl)-3-pyridinyl]methyl}-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.034801
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20854257
• LogD (pH = 7.4): 0.43500182
• Log P: 0.45707405
• Molar Refractivity: 97.2119 cm^3
• Polarizability: 35.698486 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -3.79
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 4