4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine

• ChemBase ID: 762875
• Molecular Formular: C20H24N6
• Molecular Mass: 348.44476
• Monoisotopic Mass: 348.2062448
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ccccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H24N6/c1-15-12-18(24-20(21)23-15)25-10-5-8-17(14-25)19-22-9-11-26(19)13-16-6-3-2-4-7-16/h2-4,6-7,9,11-12,17H,5,8,10,13-14H2,1H3,(H2,21,23,24)
• InChIKey: MWCBBUAELBUYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-6-methylpyrimidin-2-amine
• Synonyms: 4-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-6-methyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.02175
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.35299337
• LogD (pH = 7.4): 2.3044946
• Log P: 3.1118207
• Molar Refractivity: 105.2493 cm^3
• Polarizability: 38.740852 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: 2.54
• LOG S: -3.91
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4