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

• ChemBase ID: 684523
• Molecular Formular: C11H14N6S
• Molecular Mass: 262.33406
• Monoisotopic Mass: 262.10006548
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1c[nH]nc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCCc1c[nH]nc1)C
• InChI: InChI=1S/C11H14N6S/c1-7-9-10(17(2)16-7)15-11(18-9)12-4-3-8-5-13-14-6-8/h5-6H,3-4H2,1-2H3,(H,12,15)(H,13,14)
• InChIKey: FHVAPRPNOAKKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1573576
• LogD (pH = 7.4): 1.1580524
• Log P: 1.1580613
• Molar Refractivity: 83.5478 cm^3
• Polarizability: 26.46507 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.46
• LOG S: -2.36
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4