5-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}pyrazin-2-amine

• ChemBase ID: 389877
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: n1c(c2c(COc3ccc(cc3)CCOC)cccc2)cnc(c1)N
• Canonical SMILES: COCCc1ccc(cc1)OCc1ccccc1c1cnc(cn1)N
• InChI: InChI=1S/C20H21N3O2/c1-24-11-10-15-6-8-17(9-7-15)25-14-16-4-2-3-5-18(16)19-12-23-20(21)13-22-19/h2-9,12-13H,10-11,14H2,1H3,(H2,21,23)
• InChIKey: LJHMBNSOUYMKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}pyrazin-2-amine
• IUPAC Traditional name: 5-{2-[4-(2-methoxyethyl)phenoxymethyl]phenyl}pyrazin-2-amine
• Synonyms: 5-(2-{[4-(2-methoxyethyl)phenoxy]methyl}phenyl)pyrazin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0676305
• LogD (pH = 7.4): 3.0677466
• Log P: 3.067748
• Molar Refractivity: 98.9202 cm^3
• Polarizability: 38.894466 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -4.91
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 7