3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)azepan-2-one

• ChemBase ID: 519286
• Molecular Formular: C14H19N5O
• Molecular Mass: 273.33356
• Monoisotopic Mass: 273.15896025
• SMILES: c1(n2c(nc(c1)CC)ccn2)NC1C(=O)NCCCC1
• Canonical SMILES: CCc1cc(NC2CCCCNC2=O)n2c(n1)ccn2
• InChI: InChI=1S/C14H19N5O/c1-2-10-9-13(19-12(17-10)6-8-16-19)18-11-5-3-4-7-15-14(11)20/h6,8-9,11,18H,2-5,7H2,1H3,(H,15,20)
• InChIKey: FJSGVWIOQIGWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)azepan-2-one
• IUPAC Traditional name: 3-({5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}amino)azepan-2-one
• Synonyms: 3-[(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)amino]-2-azepanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.898958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0039332
• LogD (pH = 7.4): 1.0039861
• Log P: 1.003987
• Molar Refractivity: 87.1299 cm^3
• Polarizability: 28.672571 Å^3
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.44
• LOG S: -1.57
• Polar Surface Area: 71.32 Å^2
• Rotatable Bonds: 3