2-{2-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide

• ChemBase ID: 643673
• Molecular Formular: C14H18N6O
• Molecular Mass: 286.33232
• Monoisotopic Mass: 286.15420923
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(c2ncccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C14H18N6O/c15-12(21)10-19-8-6-16-13(19)11-3-1-7-20(9-11)14-17-4-2-5-18-14/h2,4-6,8,11H,1,3,7,9-10H2,(H2,15,21)
• InChIKey: LASCMMPAIXHOEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[1-(pyrimidin-2-yl)piperidin-3-yl]-1H-imidazol-1-yl}acetamide
• IUPAC Traditional name: 2-{2-[1-(pyrimidin-2-yl)piperidin-3-yl]imidazol-1-yl}acetamide
• Synonyms: 2-{2-[1-(2-pyrimidinyl)-3-piperidinyl]-1H-imidazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.285856
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7491944
• LogD (pH = 7.4): 0.063836545
• Log P: 0.16148645
• Molar Refractivity: 78.9381 cm^3
• Polarizability: 29.409174 Å^3
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.05
• LOG S: -2.56
• Polar Surface Area: 89.93 Å^2
• Rotatable Bonds: 4