5-[4-(trifluoromethyl)pyrimidin-2-yl]isoquinoline

• ChemBase ID: 739028
• Molecular Formular: C14H8F3N3
• Molecular Mass: 275.2286296
• Monoisotopic Mass: 275.06703193
• SMILES: c1(nc(C(F)(F)F)ccn1)c1c2c(cncc2)ccc1
• Canonical SMILES: FC(c1ccnc(n1)c1cccc2c1ccnc2)(F)F
• InChI: InChI=1S/C14H8F3N3/c15-14(16,17)12-5-7-19-13(20-12)11-3-1-2-9-8-18-6-4-10(9)11/h1-8H
• InChIKey: JIWVXJWXIKJAGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(trifluoromethyl)pyrimidin-2-yl]isoquinoline
• IUPAC Traditional name: 5-[4-(trifluoromethyl)pyrimidin-2-yl]isoquinoline
• Synonyms: 5-[4-(trifluoromethyl)pyrimidin-2-yl]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3793514
• LogD (pH = 7.4): 3.4299085
• Log P: 3.430602
• Molar Refractivity: 78.0284 cm^3
• Polarizability: 26.370651 Å^3
• Polar Surface Area: 38.67 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: 2.41
• LOG S: -3.27
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1