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

• ChemBase ID: 669520
• Molecular Formular: C20H27N7O2
• Molecular Mass: 397.47408
• Monoisotopic Mass: 397.22262314
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CCCCN1CCOCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccccc1)CCCCN1CCOCC1
• InChI: InChI=1S/C20H27N7O2/c1-26(9-5-6-10-27-11-13-28-14-12-27)20-19(21-15-16-7-3-2-4-8-16)22-17-18(23-20)25-29-24-17/h2-4,7-8H,5-6,9-15H2,1H3,(H,21,22,24)
• InChIKey: WUDABJICBCOWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.75135
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.42955118
• LogD (pH = 7.4): 2.0621018
• Log P: 2.4096093
• Molar Refractivity: 117.4322 cm^3
• Polarizability: 41.659973 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: 4.61
• LOG S: -3.23
• Polar Surface Area: 92.44 Å^2
• Rotatable Bonds: 9