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

• ChemBase ID: 323921
• Molecular Formular: C16H27N7O2
• Molecular Mass: 349.43128
• Monoisotopic Mass: 349.22262314
• SMILES: c12c(nc(c(n1)NC1CCN(CC1)CCC)NCCCOC)non2
• Canonical SMILES: CCCN1CCC(CC1)Nc1nc2nonc2nc1NCCCOC
• InChI: InChI=1S/C16H27N7O2/c1-3-8-23-9-5-12(6-10-23)18-14-13(17-7-4-11-24-2)19-15-16(20-14)22-25-21-15/h12H,3-11H2,1-2H3,(H,17,19,21)(H,18,20,22)
• InChIKey: PAFHVSQYRXVABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.469812
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -2.629628
• LogD (pH = 7.4): -1.0559983
• Log P: 0.5915248
• Molar Refractivity: 102.6138 cm^3
• Polarizability: 35.78697 Å^3
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.9
• LOG S: -2.84
• Polar Surface Area: 101.23 Å^2
• Rotatable Bonds: 6