2,4-dimethyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide

• ChemBase ID: 645362
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: C(=O)(c1c(NC(=O)c2c(nc(nc2)C)C)cccc1)N(c1ccccc1)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)Nc1ccccc1C(=O)N(c1ccccc1)C
• InChI: InChI=1S/C21H20N4O2/c1-14-18(13-22-15(2)23-14)20(26)24-19-12-8-7-11-17(19)21(27)25(3)16-9-5-4-6-10-16/h4-13H,1-3H3,(H,24,26)
• InChIKey: OAXGTNPWASLJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2,4-dimethyl-N-{2-[methyl(phenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide
• Synonyms: 2,4-dimethyl-N-(2-{[methyl(phenyl)amino]carbonyl}phenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.64881
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7153993
• LogD (pH = 7.4): 2.7155886
• Log P: 2.715615
• Molar Refractivity: 106.1211 cm^3
• Polarizability: 39.128742 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: 2.06
• LOG S: -3.59
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4