N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

• ChemBase ID: 666592
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n12c(=O)n(nc1CCC(C2)C(=O)NCc1c(nccc1)N(CC)CC)C
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CCc2n(C1)c(=O)n(n2)C)CC
• InChI: InChI=1S/C18H26N6O2/c1-4-23(5-2)16-13(7-6-10-19-16)11-20-17(25)14-8-9-15-21-22(3)18(26)24(15)12-14/h6-7,10,14H,4-5,8-9,11-12H2,1-3H3,(H,20,25)
• InChIKey: LJHGERZHGWTCDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-3-oxo-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-3-oxo-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
• Synonyms: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-methyl-3-oxo-2,3,5,6,7,8-hexahydro[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.334251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.575512
• LogD (pH = 7.4): 1.2526498
• Log P: 1.2773688
• Molar Refractivity: 99.9551 cm^3
• Polarizability: 37.362347 Å^3
• Polar Surface Area: 81.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.14
• LOG S: -2.15
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 6