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

• ChemBase ID: 505042
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc(no1)C(C)C
• Canonical SMILES: CC(c1noc(n1)CCNc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C13H18N6OS/c1-7(2)11-15-9(20-18-11)5-6-14-13-16-12-10(21-13)8(3)17-19(12)4/h7H,5-6H2,1-4H3,(H,14,16)
• InChIKey: RCAHVYFLWHYVTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[2-(3-isopropyl-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: 14.820889
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.515912
• LogD (pH = 7.4): 2.516457
• Log P: 2.516464
• Molar Refractivity: 93.5737 cm^3
• Polarizability: 30.252424 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: 1.91
• LOG S: -3.07
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 5