1-[2-(pyridin-2-yl)ethyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase ID: 513485
• Molecular Formular: C20H26N6
• Molecular Mass: 350.46064
• Monoisotopic Mass: 350.22189486
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CCc2ncccc2)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)CCc2ccccn2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C20H26N6/c1-15-14-19(26-20(22-15)16(2)17(3)23-26)25-12-10-24(11-13-25)9-7-18-6-4-5-8-21-18/h4-6,8,14H,7,9-13H2,1-3H3
• InChIKey: MYTDZEBCGJBTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-2-yl)ethyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC Traditional name: 1-[2-(pyridin-2-yl)ethyl]-4-{2,3,5-trimethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine
• Synonyms: 2,3,5-trimethyl-7-{4-[2-(2-pyridinyl)ethyl]-1-piperazinyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.21084738
• LogD (pH = 7.4): 1.8890495
• Log P: 2.2988741
• Molar Refractivity: 114.3627 cm^3
• Polarizability: 39.273285 Å^3
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.24
• LOG S: -1.36
• Polar Surface Area: 49.56 Å^2
• Rotatable Bonds: 4