N-[2-(pyridin-2-yl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280940
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: n1(C(=O)NCCc2ncccc2)cncc1
• Canonical SMILES: O=C(n1cncc1)NCCc1ccccn1
• InChI: InChI=1S/C11H12N4O/c16-11(15-8-7-12-9-15)14-6-4-10-3-1-2-5-13-10/h1-3,5,7-9H,4,6H2,(H,14,16)
• InChIKey: QJGKDGLRNAEGOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(pyridin-2-yl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[2-(pyridin-2-yl)ethyl]imidazole-1-carboxamide
• Synonyms: N-(2-pyridin-2-ylethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099678
• PubChem SID: 180666471
• PubChem CID: 39871157

CALCULATED PROPERTIES

• Acid pKa: 15.317987
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.15457185
• LogD (pH = 7.4): -0.110591285
• Log P: -0.10999925
• Molar Refractivity: 58.4894 cm^3
• Polarizability: 22.554333 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.943

Product Information

• Purity: 95%