methyl 3-amino-6-chloro-5-(piperidin-1-yl)pyrazine-2-carboxylate

• ChemBase ID: 86051
• Molecular Formular: C11H15ClN4O2
• Molecular Mass: 270.7154
• Monoisotopic Mass: 270.08835342
• SMILES: n1c(c(nc(c1N1CCCCC1)Cl)C(=O)OC)N
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)N1CCCCC1
• InChI: InChI=1S/C11H15ClN4O2/c1-18-11(17)7-9(13)15-10(8(12)14-7)16-5-3-2-4-6-16/h2-6H2,1H3,(H2,13,15)
• InChIKey: YTBREKADLLJSDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-chloro-5-(piperidin-1-yl)pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-chloro-5-(piperidin-1-yl)pyrazine-2-carboxylate
• Synonyms: methyl 3-amino-6-chloro-5-piperidinopyrazine-2-carboxylate

Database IDs

• MDL Number: MFCD00207870
• PubChem SID: 162073167
• PubChem CID: 2797298

CALCULATED PROPERTIES

• Acid pKa: 16.773052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5198338
• LogD (pH = 7.4): 2.519849
• Log P: 2.5198493
• Molar Refractivity: 71.1616 cm^3
• Polarizability: 25.77895 Å^3
• Polar Surface Area: 81.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true