1-(5-cyano-4,6-dimethylpyridin-2-yl)-1,4-diazepane-6-carboxylic acid

• ChemBase ID: 465872
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: c1(nc(c(c(c1)C)C#N)C)N1CC(C(=O)O)CNCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1C)N1CCNCC(C1)C(=O)O
• InChI: InChI=1S/C14H18N4O2/c1-9-5-13(17-10(2)12(9)6-15)18-4-3-16-7-11(8-18)14(19)20/h5,11,16H,3-4,7-8H2,1-2H3,(H,19,20)
• InChIKey: CVRJZGJQNUTVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-cyano-4,6-dimethylpyridin-2-yl)-1,4-diazepane-6-carboxylic acid
• IUPAC Traditional name: 1-(5-cyano-4,6-dimethylpyridin-2-yl)-1,4-diazepane-6-carboxylic acid
• Synonyms: 1-(5-cyano-4,6-dimethylpyridin-2-yl)-1,4-diazepane-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1211004
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3827181
• LogD (pH = 7.4): -1.3839902
• Log P: -1.3816772
• Molar Refractivity: 75.5938 cm^3
• Polarizability: 28.315887 Å^3
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.96
• LOG S: -4.36
• Polar Surface Area: 89.25 Å^2
• Rotatable Bonds: 2