5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine

• ChemBase ID: 384992
• Molecular Formular: C21H28F2N4
• Molecular Mass: 374.4706264
• Monoisotopic Mass: 374.22820336
• SMILES: c1(ncc(CN2CC(CCc3c(F)cccc3F)CCC2)cn1)NCCC
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C21H28F2N4/c1-2-10-24-21-25-12-17(13-26-21)15-27-11-4-5-16(14-27)8-9-18-19(22)6-3-7-20(18)23/h3,6-7,12-13,16H,2,4-5,8-11,14-15H2,1H3,(H,24,25,26)
• InChIKey: HFBZNQPROSCARY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine
• IUPAC Traditional name: 5-({3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl}methyl)-N-propylpyrimidin-2-amine
• Synonyms: 5-({3-[2-(2,6-difluorophenyl)ethyl]-1-piperidinyl}methyl)-N-propyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9023575
• LogD (pH = 7.4): 3.6765003
• Log P: 4.545711
• Molar Refractivity: 107.0208 cm^3
• Polarizability: 39.5674 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.43
• LOG S: -4.71
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 8