4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine

• ChemBase ID: 497785
• Molecular Formular: C18H22F2N4
• Molecular Mass: 332.3908864
• Monoisotopic Mass: 332.18125316
• SMILES: n1c(N2CC(CCc3c(F)cccc3F)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H22F2N4/c1-12-10-17(23-18(21)22-12)24-9-3-4-13(11-24)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,10,13H,3-4,7-9,11H2,1H3,(H2,21,22,23)
• InChIKey: YNKPUTNHLKFJKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}-6-methylpyrimidin-2-amine
• Synonyms: 4-{3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.414908
• LogD (pH = 7.4): 3.5506139
• Log P: 4.257151
• Molar Refractivity: 93.0457 cm^3
• Polarizability: 33.611675 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.4
• LOG S: -5.38
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4