1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(2-phenoxyethyl)piperazine

• ChemBase ID: 418657
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12n(nc(c1)C(=O)N1CCN(CC1)CCOc1ccccc1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)cc(n2)C(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H25N5O2/c1-16-14-17(2)26-20(22-16)15-19(23-26)21(27)25-10-8-24(9-11-25)12-13-28-18-6-4-3-5-7-18/h3-7,14-15H,8-13H2,1-2H3
• InChIKey: VCOWRGVPXJGPME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(2-phenoxyethyl)piperazine
• IUPAC Traditional name: 1-{5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-4-(2-phenoxyethyl)piperazine
• Synonyms: 5,7-dimethyl-2-{[4-(2-phenoxyethyl)-1-piperazinyl]carbonyl}pyrazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.2212778
• LogD (pH = 7.4): 2.1188307
• Log P: 2.158916
• Molar Refractivity: 118.6169 cm^3
• Polarizability: 40.878513 Å^3
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.18
• LOG S: -2.97
• Polar Surface Area: 62.97 Å^2
• Rotatable Bonds: 5