5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyrazin-2-amine

• ChemBase ID: 412578
• Molecular Formular: C13H13FN4O
• Molecular Mass: 260.2669232
• Monoisotopic Mass: 260.10733928
• SMILES: c12c(cc(cc2F)c2ncc(nc2)N)CC(O1)CN
• Canonical SMILES: NCC1Cc2c(O1)c(F)cc(c2)c1ncc(nc1)N
• InChI: InChI=1S/C13H13FN4O/c14-10-3-7(11-5-18-12(16)6-17-11)1-8-2-9(4-15)19-13(8)10/h1,3,5-6,9H,2,4,15H2,(H2,16,18)
• InChIKey: LIYKSTFSXXYGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyrazin-2-amine
• IUPAC Traditional name: 5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyrazin-2-amine
• Synonyms: 5-[2-(aminomethyl)-7-fluoro-2,3-dihydro-1-benzofuran-5-yl]pyrazin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3413966
• LogD (pH = 7.4): -1.2558988
• Log P: 0.62421066
• Molar Refractivity: 69.1315 cm^3
• Polarizability: 27.196093 Å^3
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.06
• LOG S: -1.0
• Polar Surface Area: 87.05 Å^2
• Rotatable Bonds: 2