N-[2-(1H-imidazol-4-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 331072
• Molecular Formular: C13H16N6
• Molecular Mass: 256.30634
• Monoisotopic Mass: 256.14364454
• SMILES: n12c(nc(cc1NCCc1nc[nH]c1)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1c[nH]cn1)C
• InChI: InChI=1S/C13H16N6/c1-9-5-12(15-4-3-11-7-14-8-16-11)19-13(17-9)6-10(2)18-19/h5-8,15H,3-4H2,1-2H3,(H,14,16)
• InChIKey: KESJFOWLTDHZBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-4-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(1H-imidazol-4-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-[2-(1H-imidazol-4-yl)ethyl]-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Polarizability: 27.069715 Å^3
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.448745
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44706672
• LogD (pH = 7.4): 0.33026844
• Log P: 0.4022698
• Molar Refractivity: 84.1483 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 1.31
• LOG S: -2.19