N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 791239
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c12n(nnn2)CCCCC1C(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C14H18N6O2/c1-9-7-10(2)20(12(21)8-9)16-14(22)11-5-3-4-6-19-13(11)15-17-18-19/h7-8,11H,3-6H2,1-2H3,(H,16,22)
• InChIKey: NPYFWUNHPLPZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-(2,4-dimethyl-6-oxopyridin-1-yl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.628052
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42275915
• LogD (pH = 7.4): 0.42051944
• Log P: 0.42278785
• Molar Refractivity: 94.7329 cm^3
• Polarizability: 29.810638 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.42
• LOG S: -2.36
• Polar Surface Area: 94.7 Å^2
• Rotatable Bonds: 2