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

• ChemBase ID: 577083
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: N1(Cc2nc(ncc2)CC)C(CCc2ncccc2)CCCC1
• Canonical SMILES: CCc1nccc(n1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H26N4/c1-2-19-21-13-11-17(22-19)15-23-14-6-4-8-18(23)10-9-16-7-3-5-12-20-16/h3,5,7,11-13,18H,2,4,6,8-10,14-15H2,1H3
• InChIKey: NWELSKDJVXBZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9032854
• LogD (pH = 7.4): 2.6822643
• Log P: 3.2670715
• Molar Refractivity: 93.1942 cm^3
• Polarizability: 36.308147 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -0.9