N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 737763
• Molecular Formular: C15H15FN6S
• Molecular Mass: 330.3832032
• Monoisotopic Mass: 330.10629373
• SMILES: c12c(c(nn2C)C)sc(n1)NCCc1nc2c([nH]1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CCNc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H15FN6S/c1-8-13-14(22(2)21-8)20-15(23-13)17-6-5-12-18-10-4-3-9(16)7-11(10)19-12/h3-4,7H,5-6H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: BELNNLZOQKJTCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-1,3-dimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.031549
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6325276
• LogD (pH = 7.4): 2.2814734
• Log P: 2.3043554
• Molar Refractivity: 98.2587 cm^3
• Polarizability: 33.609135 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: 2.96
• LOG S: -5.25
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 4