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

• ChemBase ID: 524940
• Molecular Formular: C16H15N7OS
• Molecular Mass: 353.4016
• Monoisotopic Mass: 353.10587914
• SMILES: c12c(nc(c(n1)NC(c1nccs1)C)NCc1ccccc1)non2
• Canonical SMILES: CC(c1nccs1)Nc1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C16H15N7OS/c1-10(16-17-7-8-25-16)19-13-12(18-9-11-5-3-2-4-6-11)20-14-15(21-13)23-24-22-14/h2-8,10H,9H2,1H3,(H,18,20,22)(H,19,21,23)
• InChIKey: BSKIOKHKIUITNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.939519
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4218826
• LogD (pH = 7.4): 2.4220715
• Log P: 2.4220738
• Molar Refractivity: 100.2357 cm^3
• Polarizability: 34.695282 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: 4.12
• LOG S: -4.7
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6