4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-propylpyrrolidin-2-one

• ChemBase ID: 478918
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: C1(=O)N(CC(C1)NCc1cnc(nc1)c1cc(ccc1)C)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H24N4O/c1-3-7-23-13-17(9-18(23)24)20-10-15-11-21-19(22-12-15)16-6-4-5-14(2)8-16/h4-6,8,11-12,17,20H,3,7,9-10,13H2,1-2H3
• InChIKey: NGFOYORTHJIUQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-propylpyrrolidin-2-one
• IUPAC Traditional name: 4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-propylpyrrolidin-2-one
• Synonyms: 4-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)-1-propylpyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17699695
• LogD (pH = 7.4): 1.9174905
• Log P: 2.546293
• Molar Refractivity: 105.796 cm^3
• Polarizability: 37.324276 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: 4
• H Donor: 1
• Log P: 3.08
• LOG S: -4.2
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6