2-ethyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase ID: 541348
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: N1(C(c2ncccc2)CCCC1)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C17H22N4/c1-2-17-19-11-9-14(20-17)13-21-12-6-4-8-16(21)15-7-3-5-10-18-15/h3,5,7,9-11,16H,2,4,6,8,12-13H2,1H3
• InChIKey: IWKKHYBQHJEYKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC Traditional name: 2-ethyl-4-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}pyrimidine
• Synonyms: 2-ethyl-4-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.227891
• LogD (pH = 7.4): 2.8952653
• Log P: 2.9159927
• Molar Refractivity: 83.8149 cm^3
• Polarizability: 32.693104 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.96
• LOG S: 0.23
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4