5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 690784
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(C2CN(C(=O)c3cnc(nc3)c3ccncc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c1-2-25-11-9-22-19(25)16-4-3-10-26(14-16)20(27)17-12-23-18(24-13-17)15-5-7-21-8-6-15/h5-9,11-13,16H,2-4,10,14H2,1H3
• InChIKey: NXAGIRMBBHTSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 5-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-2-(pyridin-4-yl)pyrimidine
• Synonyms: 5-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-(4-pyridinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.71085966
• LogD (pH = 7.4): 1.3848991
• Log P: 1.4145745
• Molar Refractivity: 113.5313 cm^3
• Polarizability: 39.245144 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.01
• LOG S: -3.14
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 4