4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-ethyl-2,6-dimethylpyrimidine

• ChemBase ID: 429427
• Molecular Formular: C17H22ClN5
• Molecular Mass: 331.84308
• Monoisotopic Mass: 331.15637341
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCN(CC1)c1ccc(cn1)Cl)C
• InChI: InChI=1S/C17H22ClN5/c1-4-15-12(2)20-13(3)21-17(15)23-9-7-22(8-10-23)16-6-5-14(18)11-19-16/h5-6,11H,4,7-10H2,1-3H3
• InChIKey: OQTCDNPDMFHMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-ethyl-2,6-dimethylpyrimidine
• IUPAC Traditional name: 4-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-5-ethyl-2,6-dimethylpyrimidine
• Synonyms: 4-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-5-ethyl-2,6-dimethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.0218754
• LogD (pH = 7.4): 4.201162
• Log P: 4.284678
• Molar Refractivity: 95.8325 cm^3
• Polarizability: 35.15743 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.39
• LOG S: -4.51
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3