5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-ethylpyrimidine

• ChemBase ID: 495652
• Molecular Formular: C16H20ClN5
• Molecular Mass: 317.8165
• Monoisotopic Mass: 317.14072335
• SMILES: N1(c2ncc(cc2)Cl)CCN(Cc2cnc(nc2)CC)CC1
• Canonical SMILES: CCc1ncc(cn1)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C16H20ClN5/c1-2-15-18-9-13(10-19-15)12-21-5-7-22(8-6-21)16-4-3-14(17)11-20-16/h3-4,9-11H,2,5-8,12H2,1H3
• InChIKey: ASVJMAGXPKJKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-ethylpyrimidine
• IUPAC Traditional name: 5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-ethylpyrimidine
• Synonyms: 5-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}-2-ethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.7931782
• LogD (pH = 7.4): 2.8538144
• Log P: 2.9160757
• Molar Refractivity: 90.0263 cm^3
• Polarizability: 33.854076 Å^3
• Polar Surface Area: 45.15 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: 1.63
• LOG S: -1.9
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4