1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[6-(propan-2-yl)pyridin-2-yl]piperazine

• ChemBase ID: 531023
• Molecular Formular: C19H29N5
• Molecular Mass: 327.46706
• Monoisotopic Mass: 327.24229595
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(c2nc(C(C)C)ccc2)CC1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CCN(CC1)c1cccc(n1)C(C)C)C
• InChI: InChI=1S/C19H29N5/c1-5-18-20-15(4)17(21-18)13-23-9-11-24(12-10-23)19-8-6-7-16(22-19)14(2)3/h6-8,14H,5,9-13H2,1-4H3,(H,20,21)
• InChIKey: ODOFQMHTOOGVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[6-(propan-2-yl)pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-(6-isopropylpyridin-2-yl)piperazine
• Synonyms: 1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-(6-isopropylpyridin-2-yl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4634075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5992437
• LogD (pH = 7.4): 2.9149926
• Log P: 3.1610615
• Molar Refractivity: 99.5902 cm^3
• Polarizability: 37.80442 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -2.4
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 5