benzyl 3-amino-6-chloro-5-[(prop-2-en-1-yl)amino]pyrazine-2-carboxylate

• ChemBase ID: 86056
• Molecular Formular: C15H15ClN4O2
• Molecular Mass: 318.7582
• Monoisotopic Mass: 318.08835342
• SMILES: n1c(c(nc(c1C(=O)OCc1ccccc1)N)NCC=C)Cl
• Canonical SMILES: C=CCNc1nc(N)c(nc1Cl)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H15ClN4O2/c1-2-8-18-14-12(16)19-11(13(17)20-14)15(21)22-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H3,17,18,20)
• InChIKey: ZKKUBRWDZPNISJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-amino-6-chloro-5-[(prop-2-en-1-yl)amino]pyrazine-2-carboxylate
• IUPAC Traditional name: benzyl 3-amino-6-chloro-5-(prop-2-en-1-ylamino)pyrazine-2-carboxylate
• Synonyms: benzyl 5-(allylamino)-3-amino-6-chloropyrazine-2-carboxylate

Database IDs

• MDL Number: MFCD02090163
• PubChem SID: 162073172
• PubChem CID: 2797315

CALCULATED PROPERTIES

• Acid pKa: 15.10933
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.489919
• LogD (pH = 7.4): 3.48994
• Log P: 3.4899402
• Molar Refractivity: 88.5601 cm^3
• Polarizability: 32.094852 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true