1-ethyl-4-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one

• ChemBase ID: 680473
• Molecular Formular: C16H19N5O
• Molecular Mass: 297.35496
• Monoisotopic Mass: 297.15896025
• SMILES: c1(nc(cc(n1)C)NC1CC(=O)N(C1)CC)c1cnccc1
• Canonical SMILES: CCN1CC(CC1=O)Nc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C16H19N5O/c1-3-21-10-13(8-15(21)22)19-14-7-11(2)18-16(20-14)12-5-4-6-17-9-12/h4-7,9,13H,3,8,10H2,1-2H3,(H,18,19,20)
• InChIKey: UFNFVAHQLXUGPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• IUPAC Traditional name: 1-ethyl-4-{[6-methyl-2-(pyridin-3-yl)pyrimidin-4-yl]amino}pyrrolidin-2-one
• Synonyms: 1-ethyl-4-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.552359
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.66378486
• LogD (pH = 7.4): 1.1668842
• Log P: 1.1792005
• Molar Refractivity: 95.9247 cm^3
• Polarizability: 32.34662 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.33
• LOG S: -3.36
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4