6-ethyl-2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide

• ChemBase ID: 335857
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1c2c(nc(c1)C)ccc(c2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C20H23N5O/c1-3-14-7-8-17-15(11-14)16(10-13(2)22-17)20(26)21-12-19-24-23-18-6-4-5-9-25(18)19/h7-8,10-11H,3-6,9,12H2,1-2H3,(H,21,26)
• InChIKey: XOQFPEUEVPKHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• IUPAC Traditional name: 6-ethyl-2-methyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}quinoline-4-carboxamide
• Synonyms: 6-ethyl-2-methyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044604
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0258949
• LogD (pH = 7.4): 2.031535
• Log P: 2.0316074
• Molar Refractivity: 102.1324 cm^3
• Polarizability: 38.993282 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.81
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 4