3-amino-5-[tert-butyl(methyl)amino]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide

• ChemBase ID: 105663
• Molecular Formular: C11H18ClN7O
• Molecular Mass: 299.75992
• Monoisotopic Mass: 299.12613591
• SMILES: CN(c1nc(N)c(nc1Cl)C(=O)NC(=N)N)C(C)(C)C
• Canonical SMILES: NC(=N)NC(=O)c1nc(Cl)c(nc1N)N(C(C)(C)C)C
• InChI: InChI=1S/C11H18ClN7O/c1-11(2,3)19(4)8-6(12)16-5(7(13)17-8)9(20)18-10(14)15/h1-4H3,(H2,13,17)(H4,14,15,18,20)
• InChIKey: YVFSEWDHZYWBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-[tert-butyl(methyl)amino]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
• IUPAC Traditional name: 3-amino-5-[tert-butyl(methyl)amino]-N-carbamimidoyl-6-chloropyrazine-2-carboxamide
• Synonyms: MIA; 5-(N-METHYL-N-ISOBUTYL) AMILORIDE

Database IDs

• CAS Number: 96861-65-3
• PubChem SID: 162092390
• PubChem CID: 1796

CALCULATED PROPERTIES

• Acid pKa: 11.389337
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 1.3311446
• LogD (pH = 7.4): 1.4929456
• Log P: 1.495497
• Molar Refractivity: 90.715 cm^3
• Polarizability: 28.637655 Å^3
• Polar Surface Area: 134.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 02193685

Very potent Na^+ /H^+ antiporter inhibitor.