5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-ethylpyrimidine

• ChemBase ID: 501555
• Molecular Formular: C17H18Cl2N4O
• Molecular Mass: 365.25702
• Monoisotopic Mass: 364.08576658
• SMILES: C(=O)(N1CCN(c2cc(c(cc2)Cl)Cl)CC1)c1cnc(nc1)CC
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCN(CC1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C17H18Cl2N4O/c1-2-16-20-10-12(11-21-16)17(24)23-7-5-22(6-8-23)13-3-4-14(18)15(19)9-13/h3-4,9-11H,2,5-8H2,1H3
• InChIKey: KSMUABCXACGWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-ethylpyrimidine
• IUPAC Traditional name: 5-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]-2-ethylpyrimidine
• Synonyms: 5-{[4-(3,4-dichlorophenyl)-1-piperazinyl]carbonyl}-2-ethylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4044933
• LogD (pH = 7.4): 3.404521
• Log P: 3.4045212
• Molar Refractivity: 97.0036 cm^3
• Polarizability: 36.162224 Å^3
• Polar Surface Area: 49.33 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: 2.0
• LOG S: -3.57
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3