methyl 3-amino-6-chloro-5-(hexylamino)pyrazine-2-carboxylate

• ChemBase ID: 86047
• Molecular Formular: C12H19ClN4O2
• Molecular Mass: 286.75786
• Monoisotopic Mass: 286.11965355
• SMILES: n1c(c(nc(c1C(=O)OC)N)NCCCCCC)Cl
• Canonical SMILES: CCCCCCNc1nc(N)c(nc1Cl)C(=O)OC
• InChI: InChI=1S/C12H19ClN4O2/c1-3-4-5-6-7-15-11-9(13)16-8(10(14)17-11)12(18)19-2/h3-7H2,1-2H3,(H3,14,15,17)
• InChIKey: MOBUJOWLXUAPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-chloro-5-(hexylamino)pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-chloro-5-(hexylamino)pyrazine-2-carboxylate
• Synonyms: methyl 3-amino-6-chloro-5-(hexylamino)pyrazine-2-carboxylate

Database IDs

• MDL Number: MFCD02090159
• PubChem SID: 162073163
• PubChem CID: 2797292

CALCULATED PROPERTIES

• Acid pKa: 16.003176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2472303
• LogD (pH = 7.4): 3.2472534
• Log P: 3.2472537
• Molar Refractivity: 77.8604 cm^3
• Polarizability: 28.314112 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true