4-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 706670
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1c(N2CCC(c3n(ccn3)Cc3ccccc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCC(CC1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-15-13-18(24-20(21)23-15)25-10-7-17(8-11-25)19-22-9-12-26(19)14-16-5-3-2-4-6-16/h2-6,9,12-13,17H,7-8,10-11,14H2,1H3,(H2,21,23,24)
• InChIKey: VUJLCZGGSDAYDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(1-benzylimidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[4-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022736
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.16690564
• LogD (pH = 7.4): 2.119637
• Log P: 2.955913
• Molar Refractivity: 105.4033 cm^3
• Polarizability: 38.74126 Å^3
• Polar Surface Area: 72.86 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: 2.51
• LOG S: -3.88
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4