N-[(3-chloro-2,6-difluorophenyl)methyl]-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 537239
• Molecular Formular: C15H16ClF2N3O2
• Molecular Mass: 343.7562464
• Monoisotopic Mass: 343.08991089
• SMILES: C1(=C(NC(=O)NC1CC)C)C(=O)NCc1c(c(ccc1F)Cl)F
• Canonical SMILES: CCC1NC(=O)NC(=C1C(=O)NCc1c(F)ccc(c1F)Cl)C
• InChI: InChI=1S/C15H16ClF2N3O2/c1-3-11-12(7(2)20-15(23)21-11)14(22)19-6-8-10(17)5-4-9(16)13(8)18/h4-5,11H,3,6H2,1-2H3,(H,19,22)(H2,20,21,23)
• InChIKey: WEMBVEBDAKDLAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chloro-2,6-difluorophenyl)methyl]-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3-chloro-2,6-difluorophenyl)methyl]-4-ethyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
• Synonyms: N-(3-chloro-2,6-difluorobenzyl)-4-ethyl-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.494368
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.6897784
• LogD (pH = 7.4): 1.6897484
• Log P: 1.6897794
• Molar Refractivity: 83.1453 cm^3
• Polarizability: 30.920483 Å^3
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.9
• LOG S: -4.18
• Polar Surface Area: 70.23 Å^2
• Rotatable Bonds: 4