6-(pyrrolidin-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

• ChemBase ID: 392110
• Molecular Formular: C13H15N7OS
• Molecular Mass: 317.3695
• Monoisotopic Mass: 317.10587914
• SMILES: n1c2c(nc(c1N1CCCC1)NC(c1nccs1)C)non2
• Canonical SMILES: CC(c1nccs1)Nc1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C13H15N7OS/c1-8(13-14-4-7-22-13)15-11-12(20-5-2-3-6-20)17-10-9(16-11)18-21-19-10/h4,7-8H,2-3,5-6H2,1H3,(H,15,16,18)
• InChIKey: LQKOSZZPLMTFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(pyrrolidin-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• IUPAC Traditional name: 6-(pyrrolidin-1-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine
• Synonyms: 6-(1-pyrrolidinyl)-N-[1-(1,3-thiazol-2-yl)ethyl][1,2,5]oxadiazolo[3,4-b]pyrazin-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.882257
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.7384945
• LogD (pH = 7.4): 1.7386618
• Log P: 1.7386639
• Molar Refractivity: 87.3989 cm^3
• Polarizability: 29.96899 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.36
• LOG S: -3.9
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4