N-[2-methyl-1-(pyridin-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase ID: 326236
• Molecular Formular: C14H15F3N4
• Molecular Mass: 296.2909096
• Monoisotopic Mass: 296.12488116
• SMILES: c1(nc(C(F)(F)F)ccn1)NC(c1ncccc1)C(C)C
• Canonical SMILES: CC(C(c1ccccn1)Nc1nccc(n1)C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N4/c1-9(2)12(10-5-3-4-7-18-10)21-13-19-8-6-11(20-13)14(15,16)17/h3-9,12H,1-2H3,(H,19,20,21)
• InChIKey: HCDRCVYSKBXSRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-methyl-1-(pyridin-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC Traditional name: N-[2-methyl-1-(pyridin-2-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
• Synonyms: N-(2-methyl-1-pyridin-2-ylpropyl)-4-(trifluoromethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.192199
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5081358
• LogD (pH = 7.4): 3.5095122
• Log P: 3.5095305
• Molar Refractivity: 73.8868 cm^3
• Polarizability: 26.83483 Å^3
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.3
• LOG S: -2.57
• Polar Surface Area: 50.7 Å^2
• Rotatable Bonds: 5