N-{[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide

• ChemBase ID: 859971
• Molecular Formular: C16H26N4O
• Molecular Mass: 290.40384
• Monoisotopic Mass: 290.21066147
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(CC1)CNC(=O)C)C
• InChI: InChI=1S/C16H26N4O/c1-5-15-11(2)18-12(3)19-16(15)20-8-6-14(7-9-20)10-17-13(4)21/h14H,5-10H2,1-4H3,(H,17,21)
• InChIKey: AWGXGQZKAFMMCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide
• IUPAC Traditional name: N-{[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]methyl}acetamide
• Synonyms: N-{[1-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-4-piperidinyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.748994
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7940965
• LogD (pH = 7.4): 1.9570807
• Log P: 2.0442135
• Molar Refractivity: 85.9661 cm^3
• Polarizability: 32.021862 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.34
• LOG S: -2.46
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4