N-{[4-(2-methoxyethoxy)phenyl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 691019
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1ccc(cc1)OCCOC
• Canonical SMILES: COCCOc1ccc(cc1)CNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H20N4O2S/c1-11-14-15(20(2)19-11)18-16(23-14)17-10-12-4-6-13(7-5-12)22-9-8-21-3/h4-7H,8-10H2,1-3H3,(H,17,18)
• InChIKey: WVWVRWSRNFXUQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(2-methoxyethoxy)phenyl]methyl}-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-{[4-(2-methoxyethoxy)phenyl]methyl}-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[4-(2-methoxyethoxy)benzyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063079
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3600585
• LogD (pH = 7.4): 2.3605628
• Log P: 2.3605692
• Molar Refractivity: 102.6121 cm^3
• Polarizability: 34.763195 Å^3
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.53
• LOG S: -3.79
• Polar Surface Area: 61.2 Å^2
• Rotatable Bonds: 7