1,2-dimethyl-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 847271
• Molecular Formular: C18H21N5
• Molecular Mass: 307.39284
• Monoisotopic Mass: 307.1796957
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H21N5/c1-14-13-22(11-10-21(14)2)18-12-16(15-6-4-3-5-7-15)20-17-8-9-19-23(17)18/h3-9,12,14H,10-11,13H2,1-2H3
• InChIKey: RXDKLRDSBZGFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1,2-dimethyl-4-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 7-(3,4-dimethyl-1-piperazinyl)-5-phenylpyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7323739
• LogD (pH = 7.4): 2.489644
• Log P: 3.1470778
• Molar Refractivity: 102.6886 cm^3
• Polarizability: 36.35946 Å^3
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.71
• LOG S: -2.75
• Polar Surface Area: 36.67 Å^2
• Rotatable Bonds: 2