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

• ChemBase ID: 847804
• Molecular Formular: C16H18N6O2
• Molecular Mass: 326.35312
• Monoisotopic Mass: 326.14912385
• SMILES: c12c(nc(c(n1)NCC1(COC1)C)NCc1ccccc1)non2
• Canonical SMILES: CC1(CNc2nc3nonc3nc2NCc2ccccc2)COC1
• InChI: InChI=1S/C16H18N6O2/c1-16(9-23-10-16)8-18-13-12(17-7-11-5-3-2-4-6-11)19-14-15(20-13)22-24-21-14/h2-6H,7-10H2,1H3,(H,17,19,21)(H,18,20,22)
• InChIKey: WLGIZXDOANAVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.79721
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.6193234
• LogD (pH = 7.4): 1.6193422
• Log P: 1.6193424
• Molar Refractivity: 94.7754 cm^3
• Polarizability: 32.794777 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.67
• LOG S: -3.85
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 6