2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-N-(2-methylpropyl)-2-oxoacetamide

• ChemBase ID: 839917
• Molecular Formular: C12H18N4O2
• Molecular Mass: 250.29692
• Monoisotopic Mass: 250.14297584
• SMILES: N1(C(=O)C(=O)NCC(C)C)Cc2n(cnc2)CC1
• Canonical SMILES: CC(CNC(=O)C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C12H18N4O2/c1-9(2)5-14-11(17)12(18)15-3-4-16-8-13-6-10(16)7-15/h6,8-9H,3-5,7H2,1-2H3,(H,14,17)
• InChIKey: RBFBYYOUDALTTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-N-(2-methylpropyl)-2-oxoacetamide
• IUPAC Traditional name: 2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-N-(2-methylpropyl)-2-oxoacetamide
• Synonyms: 2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-N-isobutyl-2-oxoacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.094536
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.857248
• LogD (pH = 7.4): -0.4159571
• Log P: -0.3841501
• Molar Refractivity: 66.8899 cm^3
• Polarizability: 25.446287 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.99
• LOG S: -1.49
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3