2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole

• ChemBase ID: 575924
• Molecular Formular: C17H19N5
• Molecular Mass: 293.36626
• Monoisotopic Mass: 293.16404563
• SMILES: c1(nc2c(n1CC=C)cccc2)CN1Cc2n(cnc2)CC1
• Canonical SMILES: C=CCn1c(CN2CCn3c(C2)cnc3)nc2c1cccc2
• InChI: InChI=1S/C17H19N5/c1-2-7-22-16-6-4-3-5-15(16)19-17(22)12-20-8-9-21-13-18-10-14(21)11-20/h2-6,10,13H,1,7-9,11-12H2
• InChIKey: SQGIGRSADYMBRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-(prop-2-en-1-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-ylmethyl}-1-(prop-2-en-1-yl)-1,3-benzodiazole
• Synonyms: 7-[(1-allyl-1H-benzimidazol-2-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8355121
• LogD (pH = 7.4): 1.749651
• Log P: 1.8071485
• Molar Refractivity: 87.2702 cm^3
• Polarizability: 34.44725 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.41
• LOG S: -2.39
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 4