5-ethyl-2-methyl-4-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine

• ChemBase ID: 469633
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(N2CC(Cc3cnccc3)CCC2)nc(ncc1CC)C
• Canonical SMILES: CCc1cnc(nc1N1CCCC(C1)Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4/c1-3-17-12-20-14(2)21-18(17)22-9-5-7-16(13-22)10-15-6-4-8-19-11-15/h4,6,8,11-12,16H,3,5,7,9-10,13H2,1-2H3
• InChIKey: HDIRQJRVZGGJKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-2-methyl-4-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 5-ethyl-2-methyl-4-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine
• Synonyms: 5-ethyl-2-methyl-4-[3-(pyridin-3-ylmethyl)piperidin-1-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8869612
• LogD (pH = 7.4): 3.798099
• Log P: 3.823381
• Molar Refractivity: 90.8837 cm^3
• Polarizability: 33.988937 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: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -3.27
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 4