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

• ChemBase ID: 698196
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)C(C)(C)C
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)C(C)(C)C)C
• InChI: InChI=1S/C13H18N6OS/c1-7-9-10(19(5)17-7)16-12(21-9)14-6-8-15-11(18-20-8)13(2,3)4/h6H2,1-5H3,(H,14,16)
• InChIKey: ZCQUHZMRMCBYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.294543
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9150972
• LogD (pH = 7.4): 2.9155862
• Log P: 2.915598
• Molar Refractivity: 93.3753 cm^3
• Polarizability: 30.325924 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.09
• LOG S: -3.22
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4