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

• ChemBase ID: 843704
• Molecular Formular: C10H16N4S2
• Molecular Mass: 256.39084
• Monoisotopic Mass: 256.08163853
• SMILES: c12c(c(nn2C)C)sc(n1)NCCSCC
• Canonical SMILES: CCSCCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C10H16N4S2/c1-4-15-6-5-11-10-12-9-8(16-10)7(2)13-14(9)3/h4-6H2,1-3H3,(H,11,12)
• InChIKey: AWRNIALPZVDHRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8856059
• LogD (pH = 7.4): 1.8861353
• Log P: 1.8861421
• Molar Refractivity: 82.4165 cm^3
• Polarizability: 26.860863 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.56
• LOG S: -3.26
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 5