3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase ID: 696904
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: N1(C(=O)CCC1)c1ccc(CNC(=O)CCc2c(nc(nc2C)O)C)cc1
• Canonical SMILES: O=C(CCc1c(C)nc(nc1C)O)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C20H24N4O3/c1-13-17(14(2)23-20(27)22-13)9-10-18(25)21-12-15-5-7-16(8-6-15)24-11-3-4-19(24)26/h5-8H,3-4,9-12H2,1-2H3,(H,21,25)(H,22,23,27)
• InChIKey: JOOLEHOGHUTOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC Traditional name: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}propanamide
• Synonyms: 3-(2-hydroxy-4,6-dimethylpyrimidin-5-yl)-N-[4-(2-oxopyrrolidin-1-yl)benzyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.356993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2399926
• LogD (pH = 7.4): 1.2399988
• Log P: 1.2399994
• Molar Refractivity: 101.9465 cm^3
• Polarizability: 38.69482 Å^3
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: -2.33
• Polar Surface Area: 95.42 Å^2
• Rotatable Bonds: 6