{[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase ID: 578115
• Molecular Formular: C19H26ClN3O2
• Molecular Mass: 363.88164
• Monoisotopic Mass: 363.17135477
• SMILES: c1(cc(c(cc1OCC)CNC(Cc1nccnc1)C)Cl)OC(C)C
• Canonical SMILES: CCOc1cc(CNC(Cc2cnccn2)C)c(cc1OC(C)C)Cl
• InChI: InChI=1S/C19H26ClN3O2/c1-5-24-18-9-15(17(20)10-19(18)25-13(2)3)11-23-14(4)8-16-12-21-6-7-22-16/h6-7,9-10,12-14,23H,5,8,11H2,1-4H3
• InChIKey: NPSFOTQKFNMKSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-chloro-5-ethoxy-4-(propan-2-yloxy)phenyl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC Traditional name: [(2-chloro-5-ethoxy-4-isopropoxyphenyl)methyl][1-(pyrazin-2-yl)propan-2-yl]amine
• Synonyms: (2-chloro-5-ethoxy-4-isopropoxybenzyl)(1-methyl-2-pyrazin-2-ylethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.12164335
• LogD (pH = 7.4): 1.7703211
• Log P: 2.9746757
• Molar Refractivity: 99.848 cm^3
• Polarizability: 39.3686 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -3.64
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 9