2-{4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}benzonitrile

• ChemBase ID: 595789
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)c1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C20H22N6/c1-15(2)17-13-20(26-19(23-17)7-8-22-26)25-11-9-24(10-12-25)18-6-4-3-5-16(18)14-21/h3-8,13,15H,9-12H2,1-2H3
• InChIKey: ROLLFXBRVSSPCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl}benzonitrile
• IUPAC Traditional name: 2-(4-{5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)benzonitrile
• Synonyms: 2-[4-(5-isopropylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinyl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.819488
• LogD (pH = 7.4): 3.8195353
• Log P: 3.8195357
• Molar Refractivity: 113.5186 cm^3
• Polarizability: 38.16912 Å^3
• Polar Surface Area: 60.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.92
• LOG S: -4.49
• Polar Surface Area: 60.46 Å^2
• Rotatable Bonds: 3