2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 696725
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: c1(CC(=O)N2CC(CCc3ccc(F)cc3)CCC2)c(nc(nc1C)N)C
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C21H27FN4O/c1-14-19(15(2)25-21(23)24-14)12-20(27)26-11-3-4-17(13-26)6-5-16-7-9-18(22)10-8-16/h7-10,17H,3-6,11-13H2,1-2H3,(H2,23,24,25)
• InChIKey: KHMKJWTWBCVWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}ethanone
• Synonyms: 5-(2-{3-[2-(4-fluorophenyl)ethyl]-1-piperidinyl}-2-oxoethyl)-4,6-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.973192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6503186
• LogD (pH = 7.4): 2.818828
• Log P: 2.821476
• Molar Refractivity: 105.6019 cm^3
• Polarizability: 39.436825 Å^3
• Polar Surface Area: 72.11 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: 3.44
• LOG S: -4.84
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 5