2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine

• ChemBase ID: 105332
• Molecular Formular: C13H19N5
• Molecular Mass: 245.32346
• Monoisotopic Mass: 245.16404563
• SMILES: CC(N/C(=N\C#N)/Nc1ccncc1)C(C)(C)C
• Canonical SMILES: CC(C(C)(C)C)N/C(=N\C#N)/Nc1ccncc1
• InChI: InChI=1S/C13H19N5/c1-10(13(2,3)4)17-12(16-9-14)18-11-5-7-15-8-6-11/h5-8,10H,1-4H3,(H2,15,16,17,18)
• InChIKey: IVVNZDGDKPTYHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine
• IUPAC Traditional name: 2-cyano-1-(3,3-dimethylbutan-2-yl)-3-(pyridin-4-yl)guanidine
• Synonyms: PINACIDIL

Database IDs

• CAS Number: 85371-64-8
• PubChem SID: 162092106
• PubChem CID: 4826

CALCULATED PROPERTIES

• Acid pKa: 18.941236
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9461535
• LogD (pH = 7.4): 2.244023
• Log P: 2.2502475
• Molar Refractivity: 72.8113 cm^3
• Polarizability: 26.99826 Å^3
• Polar Surface Area: 73.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02159808

Antihypertensive and potassium channel activator.