N-[1-(4-methanesulfonylphenyl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 477156
• Molecular Formular: C16H20N4O2S2
• Molecular Mass: 364.4856
• Monoisotopic Mass: 364.1027679
• SMILES: c12c(c(nn2C)C)sc(n1)NC(c1ccc(S(=O)(=O)C)cc1)CC
• Canonical SMILES: CCC(c1ccc(cc1)S(=O)(=O)C)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H20N4O2S2/c1-5-13(11-6-8-12(9-7-11)24(4,21)22)17-16-18-15-14(23-16)10(2)19-20(15)3/h6-9,13H,5H2,1-4H3,(H,17,18)
• InChIKey: GYJJEXPGYNLUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methanesulfonylphenyl)propyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[1-(4-methanesulfonylphenyl)propyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: 1,3-dimethyl-N-{1-[4-(methylsulfonyl)phenyl]propyl}-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.642934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3441303
• LogD (pH = 7.4): 2.3446157
• Log P: 2.3446221
• Molar Refractivity: 108.0518 cm^3
• Polarizability: 37.540573 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.11
• LOG S: -3.66
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 5