1-[(2-chlorophenyl)methyl]-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

• ChemBase ID: 359575
• Molecular Formular: C19H23ClN4O
• Molecular Mass: 358.86512
• Monoisotopic Mass: 358.15603906
• SMILES: N1(C(=O)CC(Nc2nc(ncc2CCC)C)C1)Cc1c(Cl)cccc1
• Canonical SMILES: CCCc1cnc(nc1NC1CC(=O)N(C1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H23ClN4O/c1-3-6-14-10-21-13(2)22-19(14)23-16-9-18(25)24(12-16)11-15-7-4-5-8-17(15)20/h4-5,7-8,10,16H,3,6,9,11-12H2,1-2H3,(H,21,22,23)
• InChIKey: OZJGEDZSELRXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one
• Synonyms: 1-(2-chlorobenzyl)-4-[(2-methyl-5-propylpyrimidin-4-yl)amino]pyrrolidin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.105116
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9411445
• LogD (pH = 7.4): 3.6264036
• Log P: 3.6494305
• Molar Refractivity: 101.6154 cm^3
• Polarizability: 38.039574 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: 3.51
• LOG S: -4.81
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6