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

• ChemBase ID: 752670
• Molecular Formular: C15H18N6O2
• Molecular Mass: 314.34242
• Monoisotopic Mass: 314.14912385
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CCOC)C
• Canonical SMILES: COCCN(c1nc2nonc2nc1NCc1ccccc1)C
• InChI: InChI=1S/C15H18N6O2/c1-21(8-9-22-2)15-14(16-10-11-6-4-3-5-7-11)17-12-13(18-15)20-23-19-12/h3-7H,8-10H2,1-2H3,(H,16,17,19)
• InChIKey: HWYRKOKJCYBIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.739275
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.9851674
• LogD (pH = 7.4): 1.9851674
• Log P: 1.9851674
• Molar Refractivity: 91.8721 cm^3
• Polarizability: 31.678333 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.96
• LOG S: -3.39
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 6