1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-methylpentane-1,2-dione

• ChemBase ID: 789263
• Molecular Formular: C12H17N3O2
• Molecular Mass: 235.28228
• Monoisotopic Mass: 235.1320768
• SMILES: N1(C(=O)C(=O)C(CC)C)Cc2n(cnc2)CC1
• Canonical SMILES: CCC(C(=O)C(=O)N1CCn2c(C1)cnc2)C
• InChI: InChI=1S/C12H17N3O2/c1-3-9(2)11(16)12(17)14-4-5-15-8-13-6-10(15)7-14/h6,8-9H,3-5,7H2,1-2H3
• InChIKey: FXFHVFKYYWGBBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-methylpentane-1,2-dione
• IUPAC Traditional name: 1-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-methylpentane-1,2-dione
• Synonyms: 1-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-3-methyl-1-oxopentan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.49943018
• LogD (pH = 7.4): 0.940723
• Log P: 0.9725296
• Molar Refractivity: 63.7803 cm^3
• Polarizability: 24.292955 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.82
• LOG S: -1.53
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3