N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(pyridin-3-yl)acetamide

• ChemBase ID: 561138
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1cn(cc1)CC(NC(=O)Cc1cnccc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Cc1cccnc1
• InChI: InChI=1S/C14H18N4O/c1-2-13(10-18-7-6-16-11-18)17-14(19)8-12-4-3-5-15-9-12/h3-7,9,11,13H,2,8,10H2,1H3,(H,17,19)
• InChIKey: GYAZCSCWICIGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-imidazol-1-yl)butan-2-yl]-2-(pyridin-3-yl)acetamide
• IUPAC Traditional name: N-[1-(imidazol-1-yl)butan-2-yl]-2-(pyridin-3-yl)acetamide
• Synonyms: N-[1-(1H-imidazol-1-ylmethyl)propyl]-2-pyridin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.156825
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.04357232
• LogD (pH = 7.4): 0.5878365
• Log P: 0.6560795
• Molar Refractivity: 72.8109 cm^3
• Polarizability: 28.092379 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.19
• LOG S: -0.93
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6