2-ethyl-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide

• ChemBase ID: 825081
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: C(=O)(c1cnc(nc1)CC)Nc1cc(C(=O)Nc2c(CC)cccc2)ccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)Nc1cccc(c1)C(=O)Nc1ccccc1CC
• InChI: InChI=1S/C22H22N4O2/c1-3-15-8-5-6-11-19(15)26-21(27)16-9-7-10-18(12-16)25-22(28)17-13-23-20(4-2)24-14-17/h5-14H,3-4H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: MHBCVTBLZMXUJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-{3-[(2-ethylphenyl)carbamoyl]phenyl}pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-(3-{[(2-ethylphenyl)amino]carbonyl}phenyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.526491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.243212
• LogD (pH = 7.4): 4.2431912
• Log P: 4.2432227
• Molar Refractivity: 112.6828 cm^3
• Polarizability: 40.96926 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.85
• LOG S: -4.36
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 6