2-tert-butyl-6-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenol

• ChemBase ID: 606916
• Molecular Formular: C17H23N3O
• Molecular Mass: 285.38402
• Monoisotopic Mass: 285.18411237
• SMILES: c12n(cnc2)CCN(C1)Cc1c(c(C(C)(C)C)ccc1)O
• Canonical SMILES: Oc1c(cccc1C(C)(C)C)CN1CCn2c(C1)cnc2
• InChI: InChI=1S/C17H23N3O/c1-17(2,3)15-6-4-5-13(16(15)21)10-19-7-8-20-12-18-9-14(20)11-19/h4-6,9,12,21H,7-8,10-11H2,1-3H3
• InChIKey: KXTAPWUNBHGHON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butyl-6-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenol
• IUPAC Traditional name: 2-tert-butyl-6-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}phenol
• Synonyms: 2-tert-butyl-6-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-ylmethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.364689
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2993764
• LogD (pH = 7.4): 2.540908
• Log P: 2.734289
• Molar Refractivity: 85.6201 cm^3
• Polarizability: 32.709793 Å^3
• Polar Surface Area: 41.29 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: 1.78
• LOG S: -1.21
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 3