N-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethylpyrimidine-5-carboxamide

• ChemBase ID: 521517
• Molecular Formular: C16H17ClFN3O
• Molecular Mass: 321.7770832
• Monoisotopic Mass: 321.10441808
• SMILES: c1(CN(C(=O)c2cnc(nc2)CC)CC)c(F)cccc1Cl
• Canonical SMILES: CCc1ncc(cn1)C(=O)N(Cc1c(F)cccc1Cl)CC
• InChI: InChI=1S/C16H17ClFN3O/c1-3-15-19-8-11(9-20-15)16(22)21(4-2)10-12-13(17)6-5-7-14(12)18/h5-9H,3-4,10H2,1-2H3
• InChIKey: OMVHFTFCIHOKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethylpyrimidine-5-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N,2-diethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2393107
• LogD (pH = 7.4): 3.2393227
• Log P: 3.239323
• Molar Refractivity: 85.2278 cm^3
• Polarizability: 31.68431 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.15
• LOG S: -4.24
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 5