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

• ChemBase ID: 512725
• Molecular Formular: C12H14N6OS
• Molecular Mass: 290.34416
• Monoisotopic Mass: 290.0949801
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(no1)C1CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCc1onc(n1)C1CC1)C
• InChI: InChI=1S/C12H14N6OS/c1-6-9-11(18(2)16-6)15-12(20-9)13-5-8-14-10(17-19-8)7-3-4-7/h7H,3-5H2,1-2H3,(H,13,15)
• InChIKey: LIFWTLDUOHRZIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-cyclopropyl-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-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[(3-cyclopropyl-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: 12.294552
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8547486
• LogD (pH = 7.4): 1.8552376
• Log P: 1.8552493
• Molar Refractivity: 87.0721 cm^3
• Polarizability: 27.788826 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: 0.84
• LOG S: -2.04
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4