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

• ChemBase ID: 435341
• Molecular Formular: C17H15N7O
• Molecular Mass: 333.3473
• Monoisotopic Mass: 333.13380814
• SMILES: c12c(nc(c(n1)NCc1ncccc1)NCc1ccccc1)non2
• Canonical SMILES: c1ccc(cc1)CNc1nc2nonc2nc1NCc1ccccn1
• InChI: InChI=1S/C17H15N7O/c1-2-6-12(7-3-1)10-19-14-15(20-11-13-8-4-5-9-18-13)22-17-16(21-14)23-25-24-17/h1-9H,10-11H2,(H,19,21,23)(H,20,22,24)
• InChIKey: PHCJITRUWWCYPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.822922
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9826907
• LogD (pH = 7.4): 1.9851187
• Log P: 1.9851497
• Molar Refractivity: 98.5273 cm^3
• Polarizability: 34.12668 Å^3
• Polar Surface Area: 101.65 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: 3.97
• LOG S: -4.48
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6