6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 266636
• Molecular Formular: C12H16N4
• Molecular Mass: 216.28224
• Monoisotopic Mass: 216.13749653
• SMILES: N1(c2ncc(C#N)cc2)CCN(CCC1)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCCN(CC1)C
• InChI: InChI=1S/C12H16N4/c1-15-5-2-6-16(8-7-15)12-4-3-11(9-13)10-14-12/h3-4,10H,2,5-8H2,1H3
• InChIKey: NHPUQCLXYUTUAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile
• Synonyms: 6-(4-methyl-1,4-diazepan-1-yl)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD11169412
• PubChem SID: 164322546
• PubChem CID: 28775025

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6114036
• LogD (pH = 7.4): 0.14777191
• Log P: 1.2212503
• Molar Refractivity: 65.2803 cm^3
• Polarizability: 24.246498 Å^3
• Polar Surface Area: 43.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.824

Product Information

• Purity: 95%