N5-cyclopropyl-N6-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

• ChemBase ID: 354754
• Molecular Formular: C15H13N7OS2
• Molecular Mass: 371.44002
• Monoisotopic Mass: 371.06230007
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1nc(sc1)c1sccc1)non2
• Canonical SMILES: c1csc(c1)c1scc(n1)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C15H13N7OS2/c1-2-10(24-5-1)15-18-9(7-25-15)6-16-11-12(17-8-3-4-8)20-14-13(19-11)21-23-22-14/h1-2,5,7-8H,3-4,6H2,(H,16,19,21)(H,17,20,22)
• InChIKey: UNKPHDCGEMPVRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N5-cyclopropyl-N6-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• IUPAC Traditional name: N5-cyclopropyl-N6-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
• Synonyms: N-cyclopropyl-N'-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.826538
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.4045818
• LogD (pH = 7.4): 2.4046242
• Log P: 2.4046247
• Molar Refractivity: 110.4827 cm^3
• Polarizability: 35.22117 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: 4.7
• LOG S: -4.69
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6