N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylpyrimidine-4-carboxamide

• ChemBase ID: 346485
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: N1(C(=O)CC(NC(=O)c2nc(nc(c2)C)C)C1)Cc1c(Cl)cccc1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)NC1CN(C(=O)C1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-11-7-16(21-12(2)20-11)18(25)22-14-8-17(24)23(10-14)9-13-5-3-4-6-15(13)19/h3-7,14H,8-10H2,1-2H3,(H,22,25)
• InChIKey: JCRGYVHKTFSWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylpyrimidine-4-carboxamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2,6-dimethylpyrimidine-4-carboxamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-2,6-dimethyl-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197428
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7271445
• LogD (pH = 7.4): 1.7272563
• Log P: 1.7272578
• Molar Refractivity: 95.0595 cm^3
• Polarizability: 36.101425 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.31
• LOG S: -4.35
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4