2,6-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}quinoline-4-carboxamide

• ChemBase ID: 844252
• Molecular Formular: C20H18N6O
• Molecular Mass: 358.39652
• Monoisotopic Mass: 358.15420923
• SMILES: n1(c2c(CNC(=O)c3c4c(nc(c3)C)ccc(c4)C)cccn2)ncnc1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C20H18N6O/c1-13-5-6-18-16(8-13)17(9-14(2)25-18)20(27)23-10-15-4-3-7-22-19(15)26-12-21-11-24-26/h3-9,11-12H,10H2,1-2H3,(H,23,27)
• InChIKey: KGTNTOVXRHTUCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}quinoline-4-carboxamide
• IUPAC Traditional name: 2,6-dimethyl-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}quinoline-4-carboxamide
• Synonyms: 2,6-dimethyl-N-{[2-(1H-1,2,4-triazol-1-yl)-3-pyridinyl]methyl}-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.095467
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.344923
• LogD (pH = 7.4): 2.350494
• Log P: 2.3505654
• Molar Refractivity: 103.8921 cm^3
• Polarizability: 39.365555 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.58
• LOG S: -3.16
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 4