4,6-dimethyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 523988
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CC(=O)NCCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCNC(=O)C1)C
• InChI: InChI=1S/C13H16N4O/c1-9-6-10(2)16-13(11(9)7-14)17-5-3-4-15-12(18)8-17/h6H,3-5,8H2,1-2H3,(H,15,18)
• InChIKey: PKYGCDSZQDAFGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 4,6-dimethyl-2-(3-oxo-1,4-diazepan-1-yl)pyridine-3-carbonitrile
• Synonyms: 4,6-dimethyl-2-(3-oxo-1,4-diazepan-1-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.036216
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70437276
• LogD (pH = 7.4): 0.7416166
• Log P: 0.74211407
• Molar Refractivity: 69.6974 cm^3
• Polarizability: 25.631187 Å^3
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.29
• LOG S: -2.35
• Polar Surface Area: 69.02 Å^2
• Rotatable Bonds: 1