5-chloro-2-(4-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 613936
• Molecular Formular: C18H21ClN4O
• Molecular Mass: 344.83854
• Monoisotopic Mass: 344.14038899
• SMILES: c1(N2CCN(Cc3cc(OCC=C)ccc3)CC2)ncc(cn1)Cl
• Canonical SMILES: C=CCOc1cccc(c1)CN1CCN(CC1)c1ncc(cn1)Cl
• InChI: InChI=1S/C18H21ClN4O/c1-2-10-24-17-5-3-4-15(11-17)14-22-6-8-23(9-7-22)18-20-12-16(19)13-21-18/h2-5,11-13H,1,6-10,14H2
• InChIKey: NAHWCGZBSYTREM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-(4-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 5-chloro-2-(4-{[3-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 2-{4-[3-(allyloxy)benzyl]piperazin-1-yl}-5-chloropyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9822177
• LogD (pH = 7.4): 3.410039
• Log P: 3.5857813
• Molar Refractivity: 98.1903 cm^3
• Polarizability: 37.119457 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.04
• LOG S: -3.3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6