N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-methylpyrimidine-5-carboxamide

• ChemBase ID: 331189
• Molecular Formular: C16H15ClFN3O2
• Molecular Mass: 335.7606032
• Monoisotopic Mass: 335.08368264
• SMILES: C(=O)(c1c(nc(nc1)C)O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(C1CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H15ClFN3O2/c1-9-19-7-11(15(22)20-9)16(23)21(10-5-6-10)8-12-13(17)3-2-4-14(12)18/h2-4,7,10H,5-6,8H2,1H3,(H,19,20,22)
• InChIKey: CBUKZFXZVRXBLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4-hydroxy-2-methylpyrimidine-5-carboxamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4-hydroxy-2-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.933374
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.673272
• LogD (pH = 7.4): 3.6731536
• Log P: 3.6732774
• Molar Refractivity: 85.3579 cm^3
• Polarizability: 31.633547 Å^3
• Polar Surface Area: 66.32 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: 1.01
• LOG S: -2.51
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4