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

• ChemBase ID: 864306
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CC(=O)N(CC1)CCc1ccccc1)C
• Canonical SMILES: Cc1cc(N2CCN(C(=O)C2)CCc2ccccc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C21H25N5O/c1-15-13-19(26-21(22-15)16(2)17(3)23-26)25-12-11-24(20(27)14-25)10-9-18-7-5-4-6-8-18/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: GLSPMYXYVDGARP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.515371
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5861537
• LogD (pH = 7.4): 2.5864675
• Log P: 2.5864713
• Molar Refractivity: 116.7785 cm^3
• Polarizability: 39.928955 Å^3
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -4.12
• Polar Surface Area: 53.74 Å^2
• Rotatable Bonds: 4