N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 689728
• Molecular Formular: C14H15N7O
• Molecular Mass: 297.3152
• Monoisotopic Mass: 297.13380814
• SMILES: n12c(nnc1nc(cc2)C)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C14H15N7O/c1-9-5-7-21-12(18-19-14(21)16-9)13(22)17-11-8-15-10-4-2-3-6-20(10)11/h5,7-8H,2-4,6H2,1H3,(H,17,22)
• InChIKey: FQXWRFWKGKVTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.404414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2076225
• LogD (pH = 7.4): -0.58948475
• Log P: -0.5632235
• Molar Refractivity: 83.6498 cm^3
• Polarizability: 29.283808 Å^3
• Polar Surface Area: 90.0 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: 0.41
• LOG S: -1.72
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 2