N6-benzyl-N5-[2-(1H-imidazol-1-yl)ethyl]-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 715944
• Molecular Formular: C17H18N8O
• Molecular Mass: 350.37782
• Monoisotopic Mass: 350.16035724
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CCn1cncc1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccccc1)CCn1ccnc1
• InChI: InChI=1S/C17H18N8O/c1-24(9-10-25-8-7-18-12-25)17-16(19-11-13-5-3-2-4-6-13)20-14-15(21-17)23-26-22-14/h2-8,12H,9-11H2,1H3,(H,19,20,22)
• InChIKey: SIFRGXKLXUNLNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-benzyl-N5-[2-(1H-imidazol-1-yl)ethyl]-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-benzyl-N5-[2-(imidazol-1-yl)ethyl]-N5-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-benzyl-N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.74303
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.4073544
• LogD (pH = 7.4): 1.8716917
• Log P: 1.9390699
• Molar Refractivity: 102.7691 cm^3
• Polarizability: 35.465572 Å^3
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.88
• LOG S: -4.14
• Polar Surface Area: 97.79 Å^2
• Rotatable Bonds: 7