2-(1,4-diazepan-1-yl)pyridine-3-carboxamide

• ChemBase ID: 270305
• Molecular Formular: C11H16N4O
• Molecular Mass: 220.27094
• Monoisotopic Mass: 220.13241115
• SMILES: c1(c(C(=O)N)cccn1)N1CCCNCC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCNCCC1
• InChI: InChI=1S/C11H16N4O/c12-10(16)9-3-1-5-14-11(9)15-7-2-4-13-6-8-15/h1,3,5,13H,2,4,6-8H2,(H2,12,16)
• InChIKey: YQMIQSUMYBZKFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,4-diazepan-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 2-(1,4-diazepan-1-yl)pyridine-3-carboxamide
• Synonyms: 2-(1,4-diazepan-1-yl)pyridine-3-carboxamide

Database IDs

• MDL Number: MFCD09740134
• PubChem SID: 164326215
• PubChem CID: 16793315

CALCULATED PROPERTIES

• Acid pKa: 13.745668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.3482945
• LogD (pH = 7.4): -2.2776105
• Log P: -0.16725355
• Molar Refractivity: 63.3424 cm^3
• Polarizability: 23.416948 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.166

Product Information

• Purity: 95%