N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(morpholin-4-yl)pyridine-3-carboxamide

• ChemBase ID: 690690
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: c1(n(ccn1)C)CN(C(=O)c1cnc(N2CCOCC2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1CCOCC1)Cc1nccn1C
• InChI: InChI=1S/C17H23N5O2/c1-3-21(13-16-18-6-7-20(16)2)17(23)14-4-5-15(19-12-14)22-8-10-24-11-9-22/h4-7,12H,3,8-11,13H2,1-2H3
• InChIKey: ICSJPACYCZXMTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(morpholin-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(1-methylimidazol-2-yl)methyl]-6-(morpholin-4-yl)pyridine-3-carboxamide
• Synonyms: N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-(4-morpholinyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16960177
• LogD (pH = 7.4): 0.77846247
• Log P: 0.7972203
• Molar Refractivity: 93.1292 cm^3
• Polarizability: 34.448048 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.44
• LOG S: -3.04
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4