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

• ChemBase ID: 524844
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n12c(nnc1CCCC2)CNC(=O)c1c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)NCc1nnc3n1CCCC3)c(c(n2)C)C
• InChI: InChI=1S/C20H23N5O/c1-12-7-8-16-15(10-12)19(13(2)14(3)22-16)20(26)21-11-18-24-23-17-6-4-5-9-25(17)18/h7-8,10H,4-6,9,11H2,1-3H3,(H,21,26)
• InChIKey: RLEXBYFHPHTQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.362281
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.087201
• LogD (pH = 7.4): 2.1002908
• Log P: 2.10046
• Molar Refractivity: 102.5726 cm^3
• Polarizability: 38.915565 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.34
• LOG S: -3.75
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 3