5-(3-chloro-4-methoxyphenyl)pyrazin-2-amine

• ChemBase ID: 696102
• Molecular Formular: C11H10ClN3O
• Molecular Mass: 235.6696
• Monoisotopic Mass: 235.05123964
• SMILES: n1c(c2cc(c(cc2)OC)Cl)cnc(c1)N
• Canonical SMILES: COc1ccc(cc1Cl)c1cnc(cn1)N
• InChI: InChI=1S/C11H10ClN3O/c1-16-10-3-2-7(4-8(10)12)9-5-15-11(13)6-14-9/h2-6H,1H3,(H2,13,15)
• InChIKey: XBJIRQTUBCZTLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chloro-4-methoxyphenyl)pyrazin-2-amine
• IUPAC Traditional name: 5-(3-chloro-4-methoxyphenyl)pyrazin-2-amine
• Synonyms: 5-(3-chloro-4-methoxyphenyl)pyrazin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7827536
• LogD (pH = 7.4): 1.7828801
• Log P: 1.7828816
• Molar Refractivity: 62.7903 cm^3
• Polarizability: 25.02024 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.66
• LOG S: -3.19
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 2