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

• ChemBase ID: 638674
• Molecular Formular: C14H20N6OS
• Molecular Mass: 320.4132
• Monoisotopic Mass: 320.14193029
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(Nc1sc2c(n1)n(nc2C)C)C)C
• InChI: InChI=1S/C14H20N6OS/c1-7(2)6-10-16-13(21-19-10)9(4)15-14-17-12-11(22-14)8(3)18-20(12)5/h7,9H,6H2,1-5H3,(H,15,17)
• InChIKey: RDKYPLCGJDXMOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.777333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0412042
• LogD (pH = 7.4): 3.0416641
• Log P: 3.041688
• Molar Refractivity: 97.9433 cm^3
• Polarizability: 32.155796 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: 2.62
• LOG S: -3.77
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5