1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 862605
• Molecular Formular: C11H8F3N3O
• Molecular Mass: 255.1959296
• Monoisotopic Mass: 255.06194655
• SMILES: c1(c(=O)n(Cc2ncccn2)ccc1)C(F)(F)F
• Canonical SMILES: O=c1n(cccc1C(F)(F)F)Cc1ncccn1
• InChI: InChI=1S/C11H8F3N3O/c12-11(13,14)8-3-1-6-17(10(8)18)7-9-15-4-2-5-16-9/h1-6H,7H2
• InChIKey: GVHWQOWQHLGXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2-one
• Synonyms: 1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4494051
• LogD (pH = 7.4): 1.4494103
• Log P: 1.4494103
• Molar Refractivity: 59.0192 cm^3
• Polarizability: 20.860365 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.95
• LOG S: -1.87
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 3