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

• ChemBase ID: 655568
• Molecular Formular: C18H17N7OS
• Molecular Mass: 379.43888
• Monoisotopic Mass: 379.1215292
• SMILES: c12c(nc(c(n1)NC1CC1)NCc1nc(sc1)Cc1ccccc1)non2
• Canonical SMILES: c1ccc(cc1)Cc1scc(n1)CNc1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C18H17N7OS/c1-2-4-11(5-3-1)8-14-20-13(10-27-14)9-19-15-16(21-12-6-7-12)23-18-17(22-15)24-26-25-18/h1-5,10,12H,6-9H2,(H,19,22,24)(H,21,23,25)
• InChIKey: PYJYKLODADTWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.827282
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.5596921
• LogD (pH = 7.4): 2.5601056
• Log P: 2.560111
• Molar Refractivity: 107.6538 cm^3
• Polarizability: 37.562862 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.78
• LOG S: -5.01
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 7