1-[(2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}phenyl)methyl]pyrrolidin-2-one

• ChemBase ID: 555676
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1c(c(cnc1C)CC)NCc1c(CN2C(=O)CCC2)cccc1
• Canonical SMILES: CCc1cnc(nc1NCc1ccccc1CN1CCCC1=O)C
• InChI: InChI=1S/C19H24N4O/c1-3-15-11-20-14(2)22-19(15)21-12-16-7-4-5-8-17(16)13-23-10-6-9-18(23)24/h4-5,7-8,11H,3,6,9-10,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: SPJJCKSCZNLSBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}phenyl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}phenyl)methyl]pyrrolidin-2-one
• Synonyms: 1-(2-{[(5-ethyl-2-methylpyrimidin-4-yl)amino]methyl}benzyl)pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.654007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0891573
• LogD (pH = 7.4): 2.785995
• Log P: 2.8097057
• Molar Refractivity: 97.818 cm^3
• Polarizability: 36.16018 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.32
• LOG S: -3.55
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6