3-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)benzonitrile

• ChemBase ID: 686740
• Molecular Formular: C20H22N6
• Molecular Mass: 346.42888
• Monoisotopic Mass: 346.19059473
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(c2cc(C#N)ccc2)CC1)C
• Canonical SMILES: N#Cc1cccc(c1)N1CCN(CC1)c1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C20H22N6/c1-14-11-19(26-20(22-14)15(2)16(3)23-26)25-9-7-24(8-10-25)18-6-4-5-17(12-18)13-21/h4-6,11-12H,7-10H2,1-3H3
• InChIKey: RXGFHEGDDMAGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)benzonitrile
• IUPAC Traditional name: 3-(4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)benzonitrile
• Synonyms: 3-[4-(2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2204542
• LogD (pH = 7.4): 3.2208009
• Log P: 3.2208052
• Molar Refractivity: 113.9499 cm^3
• Polarizability: 38.00787 Å^3
• Polar Surface Area: 60.46 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: 2.78
• LOG S: -4.36
• Polar Surface Area: 60.46 Å^2
• Rotatable Bonds: 2