N-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-amine

• ChemBase ID: 763620
• Molecular Formular: C12H10F3N3
• Molecular Mass: 253.2231096
• Monoisotopic Mass: 253.082682
• SMILES: n1c(c2cc(c(c(c2)F)F)F)nccc1NCC
• Canonical SMILES: CCNc1ccnc(n1)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C12H10F3N3/c1-2-16-10-3-4-17-12(18-10)7-5-8(13)11(15)9(14)6-7/h3-6H,2H2,1H3,(H,16,17,18)
• InChIKey: FRQTWRNIOPJVFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-amine
• IUPAC Traditional name: N-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-amine
• Synonyms: N-ethyl-2-(3,4,5-trifluorophenyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1111004
• LogD (pH = 7.4): 3.367229
• Log P: 3.3717463
• Molar Refractivity: 74.0385 cm^3
• Polarizability: 22.745367 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -3.45
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3