N-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-4-fluorobenzamide

• ChemBase ID: 861912
• Molecular Formular: C15H16FN5OS
• Molecular Mass: 333.3838432
• Monoisotopic Mass: 333.10595938
• SMILES: c12c(c(nn2C)C)sc(n1)NCCNC(=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H16FN5OS/c1-9-12-13(21(2)20-9)19-15(23-12)18-8-7-17-14(22)10-3-5-11(16)6-4-10/h3-6H,7-8H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: RVBDKRNJECNANE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-4-fluorobenzamide
• IUPAC Traditional name: N-[2-({dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}amino)ethyl]-4-fluorobenzamide
• Synonyms: N-{2-[(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)amino]ethyl}-4-fluorobenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 2.85
• LOG S: -4.07
• Polar Surface Area: 71.84 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.358486
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8589487
• LogD (pH = 7.4): 1.8594754
• Log P: 1.8594822
• Molar Refractivity: 98.7733 cm^3
• Polarizability: 32.277206 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5