N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-imidazole-1-carboxamide

• ChemBase ID: 256240
• Molecular Formular: C14H17N5O2
• Molecular Mass: 287.31708
• Monoisotopic Mass: 287.13822481
• SMILES: n1(C(=O)NCc2cnc(N3CCOCC3)cc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCc1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H17N5O2/c20-14(19-4-3-15-11-19)17-10-12-1-2-13(16-9-12)18-5-7-21-8-6-18/h1-4,9,11H,5-8,10H2,(H,17,20)
• InChIKey: SKJRIBVHEKGAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-{[6-(morpholin-4-yl)pyridin-3-yl]methyl}imidazole-1-carboxamide
• Synonyms: N-[(6-morpholin-4-ylpyridin-3-yl)methyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD10686818
• PubChem SID: 164312150
• PubChem CID: 28819449

CALCULATED PROPERTIES

• Acid pKa: 15.290442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5671672
• LogD (pH = 7.4): 0.03644926
• Log P: 0.055517063
• Molar Refractivity: 78.1288 cm^3
• Polarizability: 29.20897 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.903

Product Information

• Purity: 95%