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

• ChemBase ID: 672841
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: C(=O)(c1ncc[nH]1)N(C(Cc1ncccc1)C)C
• Canonical SMILES: CC(N(C(=O)c1ncc[nH]1)C)Cc1ccccn1
• InChI: InChI=1S/C13H16N4O/c1-10(9-11-5-3-4-6-14-11)17(2)13(18)12-15-7-8-16-12/h3-8,10H,9H2,1-2H3,(H,15,16)
• InChIKey: ISZLSIDZBQVAKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.825229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7266103
• LogD (pH = 7.4): 0.77000254
• Log P: 0.77217346
• Molar Refractivity: 68.4135 cm^3
• Polarizability: 26.05118 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.37
• LOG S: 0.002
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4