1-{3-[(4-ethoxypyrimidin-2-yl)amino]propyl}pyrrolidin-2-one

• ChemBase ID: 694947
• Molecular Formular: C13H20N4O2
• Molecular Mass: 264.3235
• Monoisotopic Mass: 264.1586259
• SMILES: n1c(nccc1OCC)NCCCN1C(=O)CCC1
• Canonical SMILES: CCOc1ccnc(n1)NCCCN1CCCC1=O
• InChI: InChI=1S/C13H20N4O2/c1-2-19-11-6-8-15-13(16-11)14-7-4-10-17-9-3-5-12(17)18/h6,8H,2-5,7,9-10H2,1H3,(H,14,15,16)
• InChIKey: NOJBAHODWUTAMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4-ethoxypyrimidin-2-yl)amino]propyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{3-[(4-ethoxypyrimidin-2-yl)amino]propyl}pyrrolidin-2-one
• Synonyms: 1-{3-[(4-ethoxypyrimidin-2-yl)amino]propyl}pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.418113
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.45572847
• LogD (pH = 7.4): 0.5264095
• Log P: 0.52739537
• Molar Refractivity: 74.4384 cm^3
• Polarizability: 27.441122 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.01
• LOG S: -2.84
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 7