2-{2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 682867
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)CC(=O)N
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C17H22N6O2/c1-11-9-14(21-12(2)20-11)17(25)22-6-3-13(4-7-22)16-19-5-8-23(16)10-15(18)24/h5,8-9,13H,3-4,6-7,10H2,1-2H3,(H2,18,24)
• InChIKey: AJLFTIZJPUTJLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-(2-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.495325
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0448128
• LogD (pH = 7.4): -0.3972722
• Log P: -0.37061405
• Molar Refractivity: 92.4332 cm^3
• Polarizability: 34.740395 Å^3
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.41
• LOG S: -1.8
• Polar Surface Area: 107.0 Å^2
• Rotatable Bonds: 4