1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine

• ChemBase ID: 399141
• Molecular Formular: C18H25N9O
• Molecular Mass: 383.4508
• Monoisotopic Mass: 383.21820647
• SMILES: n1c2c(nc(c1N1CCCCC1)N1CCN(Cc3n(ccn3)C)CC1)non2
• Canonical SMILES: Cn1ccnc1CN1CCN(CC1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C18H25N9O/c1-24-8-5-19-14(24)13-25-9-11-27(12-10-25)18-17(26-6-3-2-4-7-26)20-15-16(21-18)23-28-22-15/h5,8H,2-4,6-7,9-13H2,1H3
• InChIKey: FKMURSVKYGFNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• IUPAC Traditional name: 1-[(1-methylimidazol-2-yl)methyl]-4-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• Synonyms: 5-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 0.78410894
• LogD (pH = 7.4): 1.5142817
• Log P: 1.5432669
• Molar Refractivity: 110.434 cm^3
• Polarizability: 38.854744 Å^3
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 2.73
• LOG S: -2.0
• Polar Surface Area: 92.24 Å^2
• Rotatable Bonds: 4