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

• ChemBase ID: 399855
• Molecular Formular: C16H27N7O2
• Molecular Mass: 349.43128
• Monoisotopic Mass: 349.22262314
• SMILES: c12nc(c(nc1non2)NCCCOC)N(CC1N(C)CCCC1)C
• Canonical SMILES: COCCCNc1nc2nonc2nc1N(CC1CCCCN1C)C
• InChI: InChI=1S/C16H27N7O2/c1-22-9-5-4-7-12(22)11-23(2)16-15(17-8-6-10-24-3)18-13-14(19-16)21-25-20-13/h12H,4-11H2,1-3H3,(H,17,18,20)
• InChIKey: IFDBWLNDGNIPTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.258972
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -1.7247624
• LogD (pH = 7.4): -9.0471236E-5
• Log P: 1.2494317
• Molar Refractivity: 101.9562 cm^3
• Polarizability: 35.786697 Å^3
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 4.15
• LOG S: -2.2
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 7