methyl 3-amino-6-chloro-5-[(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylate

• ChemBase ID: 86054
• Molecular Formular: C11H11ClN4O2S
• Molecular Mass: 298.74864
• Monoisotopic Mass: 298.02912429
• SMILES: n1c(c(nc(c1Cl)NCc1cccs1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)NCc1cccs1
• InChI: InChI=1S/C11H11ClN4O2S/c1-18-11(17)7-9(13)16-10(8(12)15-7)14-5-6-3-2-4-19-6/h2-4H,5H2,1H3,(H3,13,14,16)
• InChIKey: XQTWTYDBYRAMAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-chloro-5-[(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-chloro-5-[(thiophen-2-ylmethyl)amino]pyrazine-2-carboxylate
• Synonyms: methyl 3-amino-6-chloro-5-[(2-thienylmethyl)amino]pyrazine-2-carboxylate

Database IDs

• MDL Number: MFCD02090162
• PubChem SID: 162073170
• PubChem CID: 2797307

CALCULATED PROPERTIES

• Acid pKa: 14.4151125
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.671551
• LogD (pH = 7.4): 2.6715715
• Log P: 2.6715717
• Molar Refractivity: 76.2873 cm^3
• Polarizability: 27.432123 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true