2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 459596
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: N1(c2c(C#N)cccn2)CC(=O)NCCC1
• Canonical SMILES: N#Cc1cccnc1N1CCCNC(=O)C1
• InChI: InChI=1S/C11H12N4O/c12-7-9-3-1-4-14-11(9)15-6-2-5-13-10(16)8-15/h1,3-4H,2,5-6,8H2,(H,13,16)
• InChIKey: SIVNHIGIZABSBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -2.48
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 1

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.096566804
• LogD (pH = 7.4): 0.09731129
• Log P: 0.09732252
• Molar Refractivity: 60.0647 cm^3
• Polarizability: 22.110687 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 12.752146
• H Acceptors: 4