N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 745192
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CC(CC1=O)C(=O)NCCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C21H26N4O3/c1-14-4-6-17(7-5-14)12-24-13-18(11-19(24)26)20(27)22-8-9-25-16(3)10-15(2)23-21(25)28/h4-7,10,18H,8-9,11-13H2,1-3H3,(H,22,27)
• InChIKey: OXTJEYVRDVQVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-1-(4-methylbenzyl)-5-oxopyrrolidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5412389
• LogD (pH = 7.4): 0.5412392
• Log P: 0.5412392
• Molar Refractivity: 107.9153 cm^3
• Polarizability: 40.54082 Å^3
• Polar Surface Area: 82.08 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: 2.23
• LOG S: -3.9
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 6