1-(2-methylpropyl)-4-[5-(pyridin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 556923
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: c1([nH]c(cn1)c1cnccc1)C1CN(C(=O)C1)CC(C)C
• Canonical SMILES: CC(CN1CC(CC1=O)c1ncc([nH]1)c1cccnc1)C
• InChI: InChI=1S/C16H20N4O/c1-11(2)9-20-10-13(6-15(20)21)16-18-8-14(19-16)12-4-3-5-17-7-12/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,18,19)
• InChIKey: AMGOPACGORPABY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropyl)-4-[5-(pyridin-3-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methylpropyl)-4-[4-(pyridin-3-yl)-3H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-isobutyl-4-[5-(3-pyridinyl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.490706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32436496
• LogD (pH = 7.4): 0.8044142
• Log P: 0.8177622
• Molar Refractivity: 80.6513 cm^3
• Polarizability: 32.40427 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: 0.98
• LOG S: -2.11
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4