4,4,4-trifluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}butanamide

• ChemBase ID: 704087
• Molecular Formular: C16H17F3N4O
• Molecular Mass: 338.3275896
• Monoisotopic Mass: 338.13544584
• SMILES: n1c(ncc(c1C)C(NC(=O)CCC(F)(F)F)C)c1ccncc1
• Canonical SMILES: O=C(NC(c1cnc(nc1C)c1ccncc1)C)CCC(F)(F)F
• InChI: InChI=1S/C16H17F3N4O/c1-10(22-14(24)3-6-16(17,18)19)13-9-21-15(23-11(13)2)12-4-7-20-8-5-12/h4-5,7-10H,3,6H2,1-2H3,(H,22,24)
• InChIKey: DSQDXOGKWWDWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}butanamide
• IUPAC Traditional name: 4,4,4-trifluoro-N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}butanamide
• Synonyms: 4,4,4-trifluoro-N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.563386
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9476361
• LogD (pH = 7.4): 1.950325
• Log P: 1.9503622
• Molar Refractivity: 92.9152 cm^3
• Polarizability: 31.190123 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -4.46
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5