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

• ChemBase ID: 401781
• Molecular Formular: C16H27N7O2
• Molecular Mass: 349.43128
• Monoisotopic Mass: 349.22262314
• SMILES: c12nc(c(nc1non2)NCCOC)N(CCCN1CCCCC1)C
• Canonical SMILES: COCCNc1nc2nonc2nc1N(CCCN1CCCCC1)C
• InChI: InChI=1S/C16H27N7O2/c1-22(8-6-11-23-9-4-3-5-10-23)16-15(17-7-12-24-2)18-13-14(19-16)21-25-20-13/h3-12H2,1-2H3,(H,17,18,20)
• InChIKey: AJJYJKIATJFWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.92375
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.0522068
• LogD (pH = 7.4): -0.5010617
• Log P: 1.1896647
• Molar Refractivity: 102.286 cm^3
• Polarizability: 35.786686 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.2
• LOG S: -2.37
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8