N-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-N-methylmethanesulfonamide

• ChemBase ID: 591283
• Molecular Formular: C12H19N5O2S
• Molecular Mass: 297.37656
• Monoisotopic Mass: 297.12594587
• SMILES: n12c(nc(cc1NCCN(S(=O)(=O)C)C)CC)ccn2
• Canonical SMILES: CCc1cc(NCCN(S(=O)(=O)C)C)n2c(n1)ccn2
• InChI: InChI=1S/C12H19N5O2S/c1-4-10-9-12(17-11(15-10)5-6-14-17)13-7-8-16(2)20(3,18)19/h5-6,9,13H,4,7-8H2,1-3H3
• InChIKey: OYSUCGRYNUPLDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-N-methylmethanesulfonamide
• IUPAC Traditional name: N-[2-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-N-methylmethanesulfonamide
• Synonyms: N-{2-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-N-methylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.21252276
• LogD (pH = 7.4): -0.21247517
• Log P: -0.21247455
• Molar Refractivity: 88.3304 cm^3
• Polarizability: 29.861965 Å^3
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.27
• LOG S: -2.45
• Polar Surface Area: 79.6 Å^2
• Rotatable Bonds: 5