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

• ChemBase ID: 581481
• Molecular Formular: C15H17ClN6O2
• Molecular Mass: 348.78748
• Monoisotopic Mass: 348.11015149
• SMILES: c12c(nc(c(n1)NC(c1c(Cl)cccc1)C)NCCOC)non2
• Canonical SMILES: COCCNc1nc2nonc2nc1NC(c1ccccc1Cl)C
• InChI: InChI=1S/C15H17ClN6O2/c1-9(10-5-3-4-6-11(10)16)18-13-12(17-7-8-23-2)19-14-15(20-13)22-24-21-14/h3-6,9H,7-8H2,1-2H3,(H,17,19,21)(H,18,20,22)
• InChIKey: RBQWIMJVRSKSDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.133724
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.3704994
• LogD (pH = 7.4): 2.370521
• Log P: 2.3705213
• Molar Refractivity: 96.8609 cm^3
• Polarizability: 33.6042 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.9
• LOG S: -4.05
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6