5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N-phenylpyrimidin-2-amine

• ChemBase ID: 660100
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)Nc3ccccc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1)Nc1ccccc1
• InChI: InChI=1S/C21H24N6O/c1-2-26-12-10-22-19(26)16-7-6-11-27(15-16)20(28)17-13-23-21(24-14-17)25-18-8-4-3-5-9-18/h3-5,8-10,12-14,16H,2,6-7,11,15H2,1H3,(H,23,24,25)
• InChIKey: KPWSOPJGIXRXQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-N-phenylpyrimidin-2-amine
• Synonyms: 5-{[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-N-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.811994
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8083041
• LogD (pH = 7.4): 2.448075
• Log P: 2.477128
• Molar Refractivity: 108.7093 cm^3
• Polarizability: 40.596935 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.86
• LOG S: -2.68
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5