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

• ChemBase ID: 401794
• Molecular Formular: C16H15N7OS
• Molecular Mass: 353.4016
• Monoisotopic Mass: 353.10587914
• SMILES: c12c(nc(c(n1)NCc1nc(sc1)C)NCc1ccccc1)non2
• Canonical SMILES: Cc1scc(n1)CNc1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C16H15N7OS/c1-10-19-12(9-25-10)8-18-14-13(17-7-11-5-3-2-4-6-11)20-15-16(21-14)23-24-22-15/h2-6,9H,7-8H2,1H3,(H,17,20,22)(H,18,21,23)
• InChIKey: KZTNIBMKOGNNFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.78461
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.9836614
• LogD (pH = 7.4): 1.9846668
• Log P: 1.9846797
• Molar Refractivity: 100.3333 cm^3
• Polarizability: 34.614643 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: 4.31
• LOG S: -4.69
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6