3-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase ID: 708192
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c1(N2CCN(Cc3n(ccn3)CC)CC2)c(=O)[nH]ccn1
• Canonical SMILES: CCn1ccnc1CN1CCN(CC1)c1ncc[nH]c1=O
• InChI: InChI=1S/C14H20N6O/c1-2-19-6-5-15-12(19)11-18-7-9-20(10-8-18)13-14(21)17-4-3-16-13/h3-6H,2,7-11H2,1H3,(H,17,21)
• InChIKey: BDCZCYJYHMRCQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC Traditional name: 3-{4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• Synonyms: 3-{4-[(1-ethyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.462473
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3470942
• LogD (pH = 7.4): -0.5650592
• Log P: -0.527358
• Molar Refractivity: 80.1233 cm^3
• Polarizability: 30.235302 Å^3
• Polar Surface Area: 65.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.67
• LOG S: -2.04
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 4