2-({2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide

• ChemBase ID: 405933
• Molecular Formular: C15H23ClN4O2
• Molecular Mass: 326.82172
• Monoisotopic Mass: 326.15095368
• SMILES: C(=O)(CN(CC(Oc1ncc(cn1)Cl)CCC=C)C)N(C)C
• Canonical SMILES: C=CCCC(Oc1ncc(cn1)Cl)CN(CC(=O)N(C)C)C
• InChI: InChI=1S/C15H23ClN4O2/c1-5-6-7-13(10-20(4)11-14(21)19(2)3)22-15-17-8-12(16)9-18-15/h5,8-9,13H,1,6-7,10-11H2,2-4H3
• InChIKey: ZFIPWTXNMJBLFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• IUPAC Traditional name: 2-({2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)amino)-N,N-dimethylacetamide
• Synonyms: 2-[{2-[(5-chloropyrimidin-2-yl)oxy]hex-5-en-1-yl}(methyl)amino]-N,N-dimethylacetamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.10632637
• LogD (pH = 7.4): 1.6123391
• Log P: 1.836179
• Molar Refractivity: 87.8445 cm^3
• Polarizability: 33.894867 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.3
• LOG S: -3.55
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 9