N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 646478
• Molecular Formular: C14H18N6OS
• Molecular Mass: 318.39732
• Monoisotopic Mass: 318.12628023
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc(on1)C1CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C14H18N6OS/c1-8-11-12(20(2)18-8)17-14(22-11)15-7-6-10-16-13(21-19-10)9-4-3-5-9/h9H,3-7H2,1-2H3,(H,15,17)
• InChIKey: ATHUJPJDDTXNEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.840748
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4657168
• LogD (pH = 7.4): 2.4662619
• Log P: 2.4662688
• Molar Refractivity: 96.3725 cm^3
• Polarizability: 31.368647 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.96
• LOG S: -3.2
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5