N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 730370
• Molecular Formular: C12H16N6OS
• Molecular Mass: 292.36004
• Monoisotopic Mass: 292.11063016
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C12H16N6OS/c1-7-10-11(18(2)17-7)14-12(20-10)13-5-8-4-9(6-19-3)16-15-8/h4H,5-6H2,1-3H3,(H,13,14)(H,15,16)
• InChIKey: UEUJZFFRRBNAFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.770001
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.74611026
• LogD (pH = 7.4): 0.746625
• Log P: 0.74664986
• Molar Refractivity: 89.7152 cm^3
• Polarizability: 29.09316 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.78
• LOG S: -2.0
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5