1-methyl-N-[3-(pyridin-3-yl)propyl]-1H-imidazole-2-carboxamide

• ChemBase ID: 602134
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1(n(ccn1)C)C(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(c1nccn1C)NCCCc1cccnc1
• InChI: InChI=1S/C13H16N4O/c1-17-9-8-15-12(17)13(18)16-7-3-5-11-4-2-6-14-10-11/h2,4,6,8-10H,3,5,7H2,1H3,(H,16,18)
• InChIKey: HEVDYRYLVMVTPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-[3-(pyridin-3-yl)propyl]-1H-imidazole-2-carboxamide
• IUPAC Traditional name: 1-methyl-N-[3-(pyridin-3-yl)propyl]imidazole-2-carboxamide
• Synonyms: 1-methyl-N-(3-pyridin-3-ylpropyl)-1H-imidazole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643788
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6761521
• LogD (pH = 7.4): 0.7689898
• Log P: 0.77034366
• Molar Refractivity: 69.1735 cm^3
• Polarizability: 25.97119 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.61
• LOG S: -0.2
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5