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

• ChemBase ID: 477218
• Molecular Formular: C18H20N6
• Molecular Mass: 320.3916
• Monoisotopic Mass: 320.17494467
• SMILES: n12c(nc(cc1NCCc1nc3c([nH]1)ccc(c3)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCc2nc3c([nH]2)ccc(c3)C)n2c(n1)ccn2
• InChI: InChI=1S/C18H20N6/c1-3-13-11-18(24-17(21-13)7-9-20-24)19-8-6-16-22-14-5-4-12(2)10-15(14)23-16/h4-5,7,9-11,19H,3,6,8H2,1-2H3,(H,22,23)
• InChIKey: DXGAUVLMZWITJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702656
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9887121
• LogD (pH = 7.4): 2.833746
• Log P: 2.8812797
• Molar Refractivity: 105.0298 cm^3
• Polarizability: 36.410675 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: 3.43
• LOG S: -5.58
• Polar Surface Area: 70.9 Å^2
• Rotatable Bonds: 5