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

• ChemBase ID: 618871
• Molecular Formular: C17H22N6O3
• Molecular Mass: 358.39498
• Monoisotopic Mass: 358.17533859
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CCOc1ccccc1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CCOc1ccccc1)C
• InChI: InChI=1S/C17H22N6O3/c1-23(10-12-25-13-7-4-3-5-8-13)17-16(18-9-6-11-24-2)19-14-15(20-17)22-26-21-14/h3-5,7-8H,6,9-12H2,1-2H3,(H,18,19,21)
• InChIKey: COSFHZMQHRBFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.254381
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 1.9647037
• LogD (pH = 7.4): 1.9647037
• Log P: 1.9647037
• Molar Refractivity: 102.6771 cm^3
• Polarizability: 36.057888 Å^3
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.66
• LOG S: -3.61
• Polar Surface Area: 98.43 Å^2
• Rotatable Bonds: 9