3-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide

• ChemBase ID: 587443
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: N1(c2ncccn2)CC(CNC(=O)CCn2c(ncc2)CC)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H26N6O/c1-2-16-19-9-12-23(16)11-6-17(25)22-13-15-5-3-10-24(14-15)18-20-7-4-8-21-18/h4,7-9,12,15H,2-3,5-6,10-11,13-14H2,1H3,(H,22,25)
• InChIKey: WWGGFSRJODOMJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.21295026
• LogD (pH = 7.4): 1.0121728
• Log P: 1.2091414
• Molar Refractivity: 97.7591 cm^3
• Polarizability: 36.75536 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 15.413335
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.02
• LOG S: -2.57
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4