N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 760863
• Molecular Formular: C18H19FN6
• Molecular Mass: 338.3820632
• Monoisotopic Mass: 338.16552286
• SMILES: n12c(nc(cc1NCCc1nc3c([nH]1)cc(cc3)F)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCc2nc3c([nH]2)cc(cc3)F)n2c(n1)ccn2
• InChI: InChI=1S/C18H19FN6/c1-2-3-13-11-18(25-17(22-13)7-9-21-25)20-8-6-16-23-14-5-4-12(19)10-15(14)24-16/h4-5,7,9-11,20H,2-3,6,8H2,1H3,(H,23,24)
• InChIKey: BJJAINLHUPQOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-fluoro-1H-1,3-benzodiazol-2-yl)ethyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(5-fluoro-3H-1,3-benzodiazol-2-yl)ethyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-5-propylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.032465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2836041
• LogD (pH = 7.4): 2.9322388
• Log P: 2.955129
• Molar Refractivity: 104.806 cm^3
• Polarizability: 36.131714 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.7
• LOG S: -5.94
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 6