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

• ChemBase ID: 497658
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: N1(c2c(C#N)cccn2)Cc2n(cnc2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCn2c(C1)cnc2
• InChI: InChI=1S/C12H11N5/c13-6-10-2-1-3-15-12(10)16-4-5-17-9-14-7-11(17)8-16/h1-3,7,9H,4-5,8H2
• InChIKey: FMVFCRXZHCSGBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}pyridine-3-carbonitrile
• Synonyms: 2-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4183385
• LogD (pH = 7.4): 0.8604746
• Log P: 0.8923263
• Molar Refractivity: 64.7374 cm^3
• Polarizability: 23.528616 Å^3
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: -0.05
• LOG S: -1.07
• Polar Surface Area: 57.74 Å^2
• Rotatable Bonds: 1