2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 785675
• Molecular Formular: C13H9F3N4
• Molecular Mass: 278.2325696
• Monoisotopic Mass: 278.07793097
• SMILES: c12c(ccn1C)c(c1nc(C(F)(F)F)ccn1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C13H9F3N4/c1-20-7-4-9-8(2-5-18-12(9)20)11-17-6-3-10(19-11)13(14,15)16/h2-7H,1H3
• InChIKey: POGLUNGTZKAOPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-4-(trifluoromethyl)pyrimidine
• Synonyms: 1-methyl-4-[4-(trifluoromethyl)pyrimidin-2-yl]-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1380281
• LogD (pH = 7.4): 3.1384132
• Log P: 3.1384182
• Molar Refractivity: 77.514 cm^3
• Polarizability: 25.26921 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.12
• LOG S: -3.89
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2