5-[4-(1-methoxyethyl)phenyl]pyrazin-2-amine

• ChemBase ID: 863097
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1c(c2ccc(cc2)C(OC)C)cnc(c1)N
• Canonical SMILES: COC(c1ccc(cc1)c1ncc(nc1)N)C
• InChI: InChI=1S/C13H15N3O/c1-9(17-2)10-3-5-11(6-4-10)12-7-16-13(14)8-15-12/h3-9H,1-2H3,(H2,14,16)
• InChIKey: CMYLLCQOUOFQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1-methoxyethyl)phenyl]pyrazin-2-amine
• IUPAC Traditional name: 5-[4-(1-methoxyethyl)phenyl]pyrazin-2-amine
• Synonyms: 5-[4-(1-methoxyethyl)phenyl]-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6287332
• LogD (pH = 7.4): 1.6288584
• Log P: 1.62886
• Molar Refractivity: 67.5082 cm^3
• Polarizability: 26.85518 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.86
• LOG S: -2.46
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 3