4-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-amine

• ChemBase ID: 599588
• Molecular Formular: C13H16N6S
• Molecular Mass: 288.37134
• Monoisotopic Mass: 288.11571554
• SMILES: n12c(nc(cc1NCCc1nc(sc1)N)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1csc(n1)N)C
• InChI: InChI=1S/C13H16N6S/c1-8-5-11(19-12(16-8)6-9(2)18-19)15-4-3-10-7-20-13(14)17-10/h5-7,15H,3-4H2,1-2H3,(H2,14,17)
• InChIKey: JEBIFBDWFLUMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[2-({2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-amine
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.93511
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.95144993
• LogD (pH = 7.4): 1.0336945
• Log P: 1.0348567
• Molar Refractivity: 90.5756 cm^3
• Polarizability: 29.183886 Å^3
• Polar Surface Area: 81.13 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: 1.85
• LOG S: -2.88
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 4