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

• ChemBase ID: 469442
• Molecular Formular: C13H15ClN6O2S
• Molecular Mass: 354.8152
• Monoisotopic Mass: 354.06657243
• SMILES: c12c(nc(c(n1)NCc1sc(cc1)Cl)NCCCOC)non2
• Canonical SMILES: COCCCNc1nc2nonc2nc1NCc1ccc(s1)Cl
• InChI: InChI=1S/C13H15ClN6O2S/c1-21-6-2-5-15-10-11(16-7-8-3-4-9(14)23-8)18-13-12(17-10)19-22-20-13/h3-4H,2,5-7H2,1H3,(H,15,17,19)(H,16,18,20)
• InChIKey: QBTXCYZOXZVGHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.306063
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 2.0927684
• LogD (pH = 7.4): 2.0927832
• Log P: 2.0927835
• Molar Refractivity: 93.3573 cm^3
• Polarizability: 32.421288 Å^3
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.63
• LOG S: -4.49
• Polar Surface Area: 97.99 Å^2
• Rotatable Bonds: 7