N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-4-carboxamide

• ChemBase ID: 11346
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: C(=O)(c1ccncc1)NCCCNCCCN(C)C
• Canonical SMILES: CN(CCCNCCCNC(=O)c1ccncc1)C
• InChI: InChI=1S/C14H24N4O/c1-18(2)12-4-8-15-7-3-9-17-14(19)13-5-10-16-11-6-13/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,17,19)
• InChIKey: DSTJJUGCXHOWDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-4-carboxamide
• Synonyms: N-[3-(3-Dimethylamino-propylamino)-propyl]-isonicotinamide

Database IDs

• MDL Number: MFCD02735621
• PubChem SID: 160974653
• PubChem CID: 654514

CALCULATED PROPERTIES

• Acid pKa: 14.17413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.1385417
• LogD (pH = 7.4): -3.9805405
• Log P: -0.39594966
• Molar Refractivity: 78.3505 cm^3
• Polarizability: 30.047344 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false