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

• ChemBase ID: 638863
• Molecular Formular: C17H18N6
• Molecular Mass: 306.36502
• Monoisotopic Mass: 306.15929461
• SMILES: n12c(nc(cc1NCCc1nc3c([nH]1)cccc3)CC)ccn2
• Canonical SMILES: CCc1cc(NCCc2nc3c([nH]2)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C17H18N6/c1-2-12-11-17(23-16(20-12)8-10-19-23)18-9-7-15-21-13-5-3-4-6-14(13)22-15/h3-6,8,10-11,18H,2,7,9H2,1H3,(H,21,22)
• InChIKey: JWWIZYOBKNZIFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435226
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7592123
• LogD (pH = 7.4): 2.3493161
• Log P: 2.3678582
• Molar Refractivity: 99.9886 cm^3
• Polarizability: 34.646942 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -5.08
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5