5-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]pyridin-3-amine

• ChemBase ID: 428815
• Molecular Formular: C16H12F3N3
• Molecular Mass: 303.2817896
• Monoisotopic Mass: 303.09833206
• SMILES: c12c(c3cc(N)cnc3)cc(nc1ccc(C(F)(F)F)c2)C
• Canonical SMILES: Nc1cncc(c1)c1cc(C)nc2c1cc(cc2)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3/c1-9-4-13(10-5-12(20)8-21-7-10)14-6-11(16(17,18)19)2-3-15(14)22-9/h2-8H,20H2,1H3
• InChIKey: RBSXBZQQTCWCMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]pyridin-3-amine
• IUPAC Traditional name: 5-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]pyridin-3-amine
• Synonyms: 5-[2-methyl-6-(trifluoromethyl)quinolin-4-yl]pyridin-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.500785
• LogD (pH = 7.4): 2.7369647
• Log P: 2.740746
• Molar Refractivity: 78.2242 cm^3
• Polarizability: 30.790295 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.67
• LOG S: -3.69
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 2