4-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase ID: 480923
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c1([nH]c(nc1C)CC)CN1CCN(c2nc(nc(c2)CCC)C)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCN(CC1)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C19H30N6/c1-5-7-16-12-19(22-15(4)21-16)25-10-8-24(9-11-25)13-17-14(3)20-18(6-2)23-17/h12H,5-11,13H2,1-4H3,(H,20,23)
• InChIKey: JLRSDIUTJMJKRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC Traditional name: 4-{4-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine
• Synonyms: 4-{4-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]piperazin-1-yl}-2-methyl-6-propylpyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463408
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3852558
• LogD (pH = 7.4): 2.6905918
• Log P: 2.9840238
• Molar Refractivity: 103.0623 cm^3
• Polarizability: 38.66679 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -2.83
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 6