1-{4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase ID: 510658
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCN(C(=O)C)CCC1
• Canonical SMILES: CC(=O)N1CCCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C18H21N7O2/c1-13(26)24-8-5-9-25(11-10-24)18-17(19-12-14-6-3-2-4-7-14)20-15-16(21-18)23-27-22-15/h2-4,6-7H,5,8-12H2,1H3,(H,19,20,22)
• InChIKey: DWAKYTCWFMEAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4-diazepan-1-yl}ethanone
• Synonyms: 6-(4-acetyl-1,4-diazepan-1-yl)-N-benzyl[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.725836
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1661165
• LogD (pH = 7.4): 1.1661166
• Log P: 1.1661166
• Molar Refractivity: 106.0153 cm^3
• Polarizability: 37.000965 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.45
• LOG S: -3.53
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 4