5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]isoquinoline

• ChemBase ID: 636600
• Molecular Formular: C16H12F3N3
• Molecular Mass: 303.2817896
• Monoisotopic Mass: 303.09833206
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1c2c(cncc2)ccc1
• Canonical SMILES: FC(CCc1ccnc(n1)c1cccc2c1ccnc2)(F)F
• InChI: InChI=1S/C16H12F3N3/c17-16(18,19)7-4-12-5-9-21-15(22-12)14-3-1-2-11-10-20-8-6-13(11)14/h1-3,5-6,8-10H,4,7H2
• InChIKey: SEXSNSMGNWLVDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]isoquinoline
• IUPAC Traditional name: 5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]isoquinoline
• Synonyms: 5-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]isoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.479894
• LogD (pH = 7.4): 3.5305717
• Log P: 3.5312667
• Molar Refractivity: 87.0294 cm^3
• Polarizability: 29.967697 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.09
• LOG S: -4.05
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 3