N-ethyl-5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine

• ChemBase ID: 406611
• Molecular Formular: C20H27FN4
• Molecular Mass: 342.4535832
• Monoisotopic Mass: 342.2219751
• SMILES: c1(ncc(CN2CC(CCc3c(F)cccc3)CCC2)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)CN1CCCC(C1)CCc1ccccc1F
• InChI: InChI=1S/C20H27FN4/c1-2-22-20-23-12-17(13-24-20)15-25-11-5-6-16(14-25)9-10-18-7-3-4-8-19(18)21/h3-4,7-8,12-13,16H,2,5-6,9-11,14-15H2,1H3,(H,22,23,24)
• InChIKey: LEOTWUYLBGQMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-ethyl-5-({3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl}methyl)pyrimidin-2-amine
• Synonyms: N-ethyl-5-({3-[2-(2-fluorophenyl)ethyl]-1-piperidinyl}methyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.007002
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1116799
• LogD (pH = 7.4): 2.8792956
• Log P: 3.8804865
• Molar Refractivity: 102.2804 cm^3
• Polarizability: 38.056004 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.81
• LOG S: -3.94
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 7