5-(1-benzothiophen-3-yl)pyrazin-2-amine

• ChemBase ID: 689466
• Molecular Formular: C12H9N3S
• Molecular Mass: 227.28496
• Monoisotopic Mass: 227.0517183
• SMILES: c1(csc2c1cccc2)c1ncc(nc1)N
• Canonical SMILES: Nc1cnc(cn1)c1csc2c1cccc2
• InChI: InChI=1S/C12H9N3S/c13-12-6-14-10(5-15-12)9-7-16-11-4-2-1-3-8(9)11/h1-7H,(H2,13,15)
• InChIKey: WMPOFGHZOHBAFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-benzothiophen-3-yl)pyrazin-2-amine
• IUPAC Traditional name: 5-(1-benzothiophen-3-yl)pyrazin-2-amine
• Synonyms: 5-(1-benzothien-3-yl)-2-pyrazinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2124324
• LogD (pH = 7.4): 2.2125318
• Log P: 2.212533
• Molar Refractivity: 64.8624 cm^3
• Polarizability: 26.853436 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -3.3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1