2-(2,4-dimethoxyphenyl)-3-(pyrrolidin-1-yl)pyrazine

• ChemBase ID: 539905
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c1(c(c2c(cc(cc2)OC)OC)nccn1)N1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1c1nccnc1N1CCCC1
• InChI: InChI=1S/C16H19N3O2/c1-20-12-5-6-13(14(11-12)21-2)15-16(18-8-7-17-15)19-9-3-4-10-19/h5-8,11H,3-4,9-10H2,1-2H3
• InChIKey: PSIUKXQAQNWECN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxyphenyl)-3-(pyrrolidin-1-yl)pyrazine
• IUPAC Traditional name: 2-(2,4-dimethoxyphenyl)-3-(pyrrolidin-1-yl)pyrazine
• Synonyms: 2-(2,4-dimethoxyphenyl)-3-pyrrolidin-1-ylpyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.3638704
• LogD (pH = 7.4): 2.3639321
• Log P: 2.363933
• Molar Refractivity: 81.7179 cm^3
• Polarizability: 32.30274 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -3.32
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 4