N-[2-(azepan-1-yl)-2-phenylethyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase ID: 413034
• Molecular Formular: C19H23F3N4
• Molecular Mass: 364.4079296
• Monoisotopic Mass: 364.18748142
• SMILES: n1c(C(F)(F)F)nccc1NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: FC(c1nccc(n1)NCC(c1ccccc1)N1CCCCCC1)(F)F
• InChI: InChI=1S/C19H23F3N4/c20-19(21,22)18-23-11-10-17(25-18)24-14-16(15-8-4-3-5-9-15)26-12-6-1-2-7-13-26/h3-5,8-11,16H,1-2,6-7,12-14H2,(H,23,24,25)
• InChIKey: RUCAMUDEANPEFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC Traditional name: N-[2-(azepan-1-yl)-2-phenylethyl]-2-(trifluoromethyl)pyrimidin-4-amine
• Synonyms: N-(2-azepan-1-yl-2-phenylethyl)-2-(trifluoromethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.666805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4352436
• LogD (pH = 7.4): 3.0020223
• Log P: 4.8053904
• Molar Refractivity: 97.9091 cm^3
• Polarizability: 35.78658 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.18
• LOG S: -4.02
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 6