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

• ChemBase ID: 84162
• Molecular Formular: C9H13ClN4O2
• Molecular Mass: 244.67812
• Monoisotopic Mass: 244.07270336
• SMILES: n1c(c(nc(c1Cl)NCCC)N)C(=O)OC
• Canonical SMILES: CCCNc1nc(N)c(nc1Cl)C(=O)OC
• InChI: InChI=1S/C9H13ClN4O2/c1-3-4-12-8-6(10)13-5(7(11)14-8)9(15)16-2/h3-4H2,1-2H3,(H3,11,12,14)
• InChIKey: ASNFBVBCMNSPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00101539
• PubChem SID: 162071278
• PubChem CID: 2781562

CALCULATED PROPERTIES

• Acid pKa: 16.014326
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9135243
• LogD (pH = 7.4): 1.9135474
• Log P: 1.9135476
• Molar Refractivity: 64.0574 cm^3
• Polarizability: 22.84114 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true