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

• ChemBase ID: 665535
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N(CC1OCCCC1)C
• Canonical SMILES: CN(c1nc2nonc2nc1NCc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C18H22N6O2/c1-24(12-14-9-5-6-10-25-14)18-17(19-11-13-7-3-2-4-8-13)20-15-16(21-18)23-26-22-15/h2-4,7-8,14H,5-6,9-12H2,1H3,(H,19,20,22)
• InChIKey: IKGARZHDMRXQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N6-benzyl-N5-methyl-N5-(oxan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N6-benzyl-N5-methyl-N5-(oxan-2-ylmethyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N'-benzyl-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.73775
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.8953006
• LogD (pH = 7.4): 2.8953006
• Log P: 2.8953006
• Molar Refractivity: 103.6843 cm^3
• Polarizability: 36.460384 Å^3
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.99
• LOG S: -4.42
• Polar Surface Area: 89.2 Å^2
• Rotatable Bonds: 6