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

• ChemBase ID: 785196
• Molecular Formular: C16H25N5O2S
• Molecular Mass: 351.467
• Monoisotopic Mass: 351.17289607
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCN(CCS(=O)(=O)C)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)CCS(=O)(=O)C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C16H25N5O2S/c1-12-11-15(21-16(17-12)13(2)14(3)18-21)20-7-5-19(6-8-20)9-10-24(4,22)23/h11H,5-10H2,1-4H3
• InChIKey: HXTWKVZGCWKYMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.23400736
• LogD (pH = 7.4): 0.14548242
• Log P: 0.15328133
• Molar Refractivity: 105.7972 cm^3
• Polarizability: 36.6984 Å^3
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.91
• LOG S: -1.53
• Polar Surface Area: 70.81 Å^2
• Rotatable Bonds: 4