1-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 528648
• Molecular Formular: C16H17N5O2
• Molecular Mass: 311.33848
• Monoisotopic Mass: 311.13822481
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)cnc2)CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N5O2/c22-15(19-7-8-20-11-17-9-12(20)10-19)5-6-21-14-4-2-1-3-13(14)18-16(21)23/h1-4,9,11H,5-8,10H2,(H,18,23)
• InChIKey: MXUITVJRSJIRAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-oxopropyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(3-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-oxopropyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-3-oxopropyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.913384
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3491548
• LogD (pH = 7.4): 0.092153646
• Log P: 0.12396965
• Molar Refractivity: 85.8829 cm^3
• Polarizability: 31.727324 Å^3
• Polar Surface Area: 70.47 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: -0.16
• LOG S: -2.64
• Polar Surface Area: 75.92 Å^2
• Rotatable Bonds: 3