4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-ethyl-2,6-dimethylpyrimidine

• ChemBase ID: 360906
• Molecular Formular: C21H31N5
• Molecular Mass: 353.50434
• Monoisotopic Mass: 353.25794602
• SMILES: c1(N2CC(c3n(ccn3)CC3CCC3)CCC2)c(c(nc(n1)C)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1N1CCCC(C1)c1nccn1CC1CCC1)C
• InChI: InChI=1S/C21H31N5/c1-4-19-15(2)23-16(3)24-21(19)25-11-6-9-18(14-25)20-22-10-12-26(20)13-17-7-5-8-17/h10,12,17-18H,4-9,11,13-14H2,1-3H3
• InChIKey: JPYOFMGIERKRNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5-ethyl-2,6-dimethylpyrimidine
• IUPAC Traditional name: 4-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-5-ethyl-2,6-dimethylpyrimidine
• Synonyms: 4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-5-ethyl-2,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0987875
• LogD (pH = 7.4): 4.129664
• Log P: 4.329623
• Molar Refractivity: 106.7999 cm^3
• Polarizability: 40.01518 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.38
• LOG S: -4.66
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 5