N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-2-carboxamide

• ChemBase ID: 13374
• Molecular Formular: C14H24N4O
• Molecular Mass: 264.36656
• Monoisotopic Mass: 264.19501141
• SMILES: c1cnc(cc1)C(=O)NCCCNCCCN(C)C
• Canonical SMILES: CN(CCCNCCCNC(=O)c1ccccn1)C
• InChI: InChI=1S/C14H24N4O/c1-18(2)12-6-9-15-8-5-11-17-14(19)13-7-3-4-10-16-13/h3-4,7,10,15H,5-6,8-9,11-12H2,1-2H3,(H,17,19)
• InChIKey: ZNYTXVCMDSUCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-2-carboxamide
• Synonyms: Pyridine-2-carboxylic acid [3-(3-dimethylamino-propylamino)-propyl]-amide

Database IDs

• MDL Number: MFCD03682019
• PubChem SID: 160976681
• PubChem CID: 653482

CALCULATED PROPERTIES

• Acid pKa: 14.5839405
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.7495418
• LogD (pH = 7.4): -3.5946527
• Log P: -0.01009934
• Molar Refractivity: 77.9785 cm^3
• Polarizability: 30.052992 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