N5-cyclopropyl-N6-[(2-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 828855
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1c(C)cccc1)non2
• Canonical SMILES: Cc1ccccc1CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C15H16N6O/c1-9-4-2-3-5-10(9)8-16-12-13(17-11-6-7-11)19-15-14(18-12)20-22-21-15/h2-5,11H,6-8H2,1H3,(H,16,18,20)(H,17,19,21)
• InChIKey: OFUFRKQVMOIKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclopropyl-N6-[(2-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-cyclopropyl-N6-[(2-methylphenyl)methyl]-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-cyclopropyl-N'-(2-methylbenzyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.749157
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.375855
• LogD (pH = 7.4): 2.375863
• Log P: 2.375863
• Molar Refractivity: 88.8462 cm^3
• Polarizability: 30.162607 Å^3
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.82
• LOG S: -4.15
• Polar Surface Area: 88.76 Å^2
• Rotatable Bonds: 5