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

• ChemBase ID: 86048
• Molecular Formular: C10H13ClN4O2
• Molecular Mass: 256.68882
• Monoisotopic Mass: 256.07270336
• SMILES: n1c(c(nc(c1Cl)NCC1CC1)N)C(=O)OC
• Canonical SMILES: COC(=O)c1nc(Cl)c(nc1N)NCC1CC1
• InChI: InChI=1S/C10H13ClN4O2/c1-17-10(16)6-8(12)15-9(7(11)14-6)13-4-5-2-3-5/h5H,2-4H2,1H3,(H3,12,13,15)
• InChIKey: DOSXIGWPGFLMOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01567079
• PubChem SID: 162073164
• PubChem CID: 620558

CALCULATED PROPERTIES

• Acid pKa: 15.875045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8147713
• LogD (pH = 7.4): 1.8147943
• Log P: 1.8147947
• Molar Refractivity: 66.7268 cm^3
• Polarizability: 23.956976 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true