4-[2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]piperazin-2-one

• ChemBase ID: 688152
• Molecular Formular: C16H24N6O
• Molecular Mass: 316.40136
• Monoisotopic Mass: 316.20115942
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCN1CC(=O)NCC1)CC
• Canonical SMILES: CCc1cc(NCCN2CCNC(=O)C2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H24N6O/c1-4-13-9-14(22-16(19-13)11(2)12(3)20-22)17-5-7-21-8-6-18-15(23)10-21/h9,17H,4-8,10H2,1-3H3,(H,18,23)
• InChIKey: GGOOBBWFMOPDJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.56852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.035982504
• LogD (pH = 7.4): 0.42304415
• Log P: 0.43357566
• Molar Refractivity: 100.9254 cm^3
• Polarizability: 33.71772 Å^3
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.67
• LOG S: -2.08
• Polar Surface Area: 74.56 Å^2
• Rotatable Bonds: 5