N-[(5-methylpyrazin-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 727845
• Molecular Formular: C11H10F3N5
• Molecular Mass: 269.2258096
• Monoisotopic Mass: 269.08883001
• SMILES: n1c(C(F)(F)F)nccc1NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N5/c1-7-4-17-8(5-16-7)6-18-9-2-3-15-10(19-9)11(12,13)14/h2-5H,6H2,1H3,(H,15,18,19)
• InChIKey: CGUZRLUMANVZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylpyrazin-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(5-methylpyrazin-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-[(5-methylpyrazin-2-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.031017
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4204985
• LogD (pH = 7.4): 1.4205638
• Log P: 1.4205647
• Molar Refractivity: 63.2323 cm^3
• Polarizability: 22.34513 Å^3
• Polar Surface Area: 63.59 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: -0.41
• LOG S: -1.54
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4