2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4,6-dimethylpyrimidine

• ChemBase ID: 685317
• Molecular Formular: C14H19N5
• Molecular Mass: 257.33416
• Monoisotopic Mass: 257.16404563
• SMILES: c1(N2CC(c3ncc[nH]3)CCC2)nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C14H19N5/c1-10-8-11(2)18-14(17-10)19-7-3-4-12(9-19)13-15-5-6-16-13/h5-6,8,12H,3-4,7,9H2,1-2H3,(H,15,16)
• InChIKey: KSRMSQZDANXDOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-[3-(1H-imidazol-2-yl)piperidin-1-yl]-4,6-dimethylpyrimidine
• Synonyms: 2-[3-(1H-imidazol-2-yl)-1-piperidinyl]-4,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.471775
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.44553906
• LogD (pH = 7.4): 1.3740628
• Log P: 1.52951
• Molar Refractivity: 75.3176 cm^3
• Polarizability: 28.015194 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.94
• LOG S: -2.73
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 2