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

• ChemBase ID: 479927
• Molecular Formular: C12H11F3N4
• Molecular Mass: 268.2377496
• Monoisotopic Mass: 268.09358103
• SMILES: c1(nc(ccn1)CCC(F)(F)F)c1cnc(cc1)N
• Canonical SMILES: Nc1ccc(cn1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C12H11F3N4/c13-12(14,15)5-3-9-4-6-17-11(19-9)8-1-2-10(16)18-7-8/h1-2,4,6-7H,3,5H2,(H2,16,18)
• InChIKey: FXOXNWHPKAIDMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0853252
• LogD (pH = 7.4): 2.3707702
• Log P: 2.3760588
• Molar Refractivity: 75.5931 cm^3
• Polarizability: 23.77182 Å^3
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -3.45
• Polar Surface Area: 64.69 Å^2
• Rotatable Bonds: 3