1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(2-methylphenyl)piperidine

• ChemBase ID: 781099
• Molecular Formular: C21H26N4
• Molecular Mass: 334.45794
• Monoisotopic Mass: 334.21574685
• SMILES: c12n(ncc1CN1CC(c3c(C)cccc3)CCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)CN1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C21H26N4/c1-15-7-4-5-9-20(15)18-8-6-10-24(13-18)14-19-12-22-25-17(3)11-16(2)23-21(19)25/h4-5,7,9,11-12,18H,6,8,10,13-14H2,1-3H3
• InChIKey: SJMXBLOJSICKPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(2-methylphenyl)piperidine
• IUPAC Traditional name: 1-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-3-(2-methylphenyl)piperidine
• Synonyms: 5,7-dimethyl-3-{[3-(2-methylphenyl)piperidin-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6555998
• LogD (pH = 7.4): 2.303473
• Log P: 3.7878652
• Molar Refractivity: 113.8073 cm^3
• Polarizability: 39.058933 Å^3
• Polar Surface Area: 33.43 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: 3.73
• LOG S: -3.82
• Polar Surface Area: 33.43 Å^2
• Rotatable Bonds: 3