6-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-9H-purine

• ChemBase ID: 554524
• Molecular Formular: C11H11N7
• Molecular Mass: 241.25194
• Monoisotopic Mass: 241.10759339
• SMILES: c12c(N3Cc4n(cnc4)CC3)ncnc1[nH]cn2
• Canonical SMILES: c1nc(N2CCn3c(C2)cnc3)c2c(n1)[nH]cn2
• InChI: InChI=1S/C11H11N7/c1-2-18-7-12-3-8(18)4-17(1)11-9-10(14-5-13-9)15-6-16-11/h3,5-7H,1-2,4H2,(H,13,14,15,16)
• InChIKey: RWKIEMMPQHDHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-9H-purine
• IUPAC Traditional name: 6-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-9H-purine
• Synonyms: 6-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-9H-purine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.884805
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5946005
• LogD (pH = 7.4): -0.096001886
• Log P: -0.015887577
• Molar Refractivity: 66.7001 cm^3
• Polarizability: 24.481653 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.01
• LOG S: -2.26
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 1