2-[3,5-bis(trifluoromethyl)phenyl]-N,N-diethyl-4-hydroxypyrimidine-5-carboxamide

• ChemBase ID: 515495
• Molecular Formular: C17H15F6N3O2
• Molecular Mass: 407.3103192
• Monoisotopic Mass: 407.10684606
• SMILES: c1(c(nc(nc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)O)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1cnc(nc1O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CC
• InChI: InChI=1S/C17H15F6N3O2/c1-3-26(4-2)15(28)12-8-24-13(25-14(12)27)9-5-10(16(18,19)20)7-11(6-9)17(21,22)23/h5-8H,3-4H2,1-2H3,(H,24,25,27)
• InChIKey: RLFPRSXLLDJIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,N-diethyl-4-hydroxypyrimidine-5-carboxamide
• IUPAC Traditional name: 2-[3,5-bis(trifluoromethyl)phenyl]-N,N-diethyl-4-hydroxypyrimidine-5-carboxamide
• Synonyms: 2-[3,5-bis(trifluoromethyl)phenyl]-N,N-diethyl-4-hydroxypyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.777907
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.1000457
• LogD (pH = 7.4): 5.099872
• Log P: 5.100049
• Molar Refractivity: 100.7442 cm^3
• Polarizability: 32.171474 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.99
• LOG S: -5.58
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 6