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

• ChemBase ID: 317685
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: C(=O)(N1C(CCn2cncc2)CCCC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C20H22N6O/c27-20(17-13-23-19(24-14-17)16-4-7-21-8-5-16)26-10-2-1-3-18(26)6-11-25-12-9-22-15-25/h4-5,7-9,12-15,18H,1-3,6,10-11H2
• InChIKey: ACFLPYDJDBLCKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5342377
• LogD (pH = 7.4): 1.1106763
• Log P: 1.1867452
• Molar Refractivity: 113.4664 cm^3
• Polarizability: 39.32648 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.1
• LOG S: -3.24
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5