(2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-hydroxypropanamide

• ChemBase ID: 703598
• Molecular Formular: C13H19N5O2
• Molecular Mass: 277.32226
• Monoisotopic Mass: 277.15387487
• SMILES: n12c(c(c(n2)C)C)nc(cc1N[C@H](C(=O)N)CO)CC
• Canonical SMILES: CCc1cc(N[C@H](C(=O)N)CO)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C13H19N5O2/c1-4-9-5-11(16-10(6-19)12(14)20)18-13(15-9)7(2)8(3)17-18/h5,10,16,19H,4,6H2,1-3H3,(H2,14,20)/t10-/m0/s1
• InChIKey: PYOKPQVASYXMEZ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-hydroxypropanamide
• IUPAC Traditional name: (2S)-2-({5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)-3-hydroxypropanamide
• Synonyms: N~2~-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-L-serinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.703851
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.11569586
• LogD (pH = 7.4): -0.11536987
• Log P: -0.1153657
• Molar Refractivity: 86.0162 cm^3
• Polarizability: 28.053808 Å^3
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.33
• LOG S: -2.36
• Polar Surface Area: 105.54 Å^2
• Rotatable Bonds: 5