2-{2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 479947
• Molecular Formular: C15H20N6O2
• Molecular Mass: 316.3583
• Monoisotopic Mass: 316.16477391
• SMILES: n1c(N2CCC(c3n(CC(=O)N)ccn3)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCC(CC1)c1nccn1CC(=O)N
• InChI: InChI=1S/C15H20N6O2/c1-23-13-2-5-18-15(19-13)20-7-3-11(4-8-20)14-17-6-9-21(14)10-12(16)22/h2,5-6,9,11H,3-4,7-8,10H2,1H3,(H2,16,22)
• InChIKey: PLAOLARBRHZPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.439041
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5460259
• LogD (pH = 7.4): 0.32122195
• Log P: 0.44236526
• Molar Refractivity: 85.8688 cm^3
• Polarizability: 31.95431 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -2.12
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 5