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

• ChemBase ID: 725159
• Molecular Formular: C12H14N4OS
• Molecular Mass: 262.33076
• Monoisotopic Mass: 262.08883209
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1occc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCc1ccco1)C
• InChI: InChI=1S/C12H14N4OS/c1-8-10-11(16(2)15-8)14-12(18-10)13-6-5-9-4-3-7-17-9/h3-4,7H,5-6H2,1-2H3,(H,13,14)
• InChIKey: ZJXJRVCGXCGWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.890243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6848837
• LogD (pH = 7.4): 1.6854156
• Log P: 1.6854224
• Molar Refractivity: 82.3617 cm^3
• Polarizability: 26.520166 Å^3
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.27
• Polar Surface Area: 55.88 Å^2
• Rotatable Bonds: 4