1-(2-aminoethyl)-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 774643
• Molecular Formular: C15H19N7O
• Molecular Mass: 313.35766
• Monoisotopic Mass: 313.16510826
• SMILES: c12n(c(cc(c2)C)C)cc(n1)CNC(=O)c1nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1cn2c(n1)cc(cc2C)C
• InChI: InChI=1S/C15H19N7O/c1-10-5-11(2)22-8-12(18-14(22)6-10)7-17-15(23)13-9-21(4-3-16)20-19-13/h5-6,8-9H,3-4,7,16H2,1-2H3,(H,17,23)
• InChIKey: PFQLYAFKWZRDMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-aminoethyl)-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-aminoethyl)-N-({5,7-dimethylimidazo[1,2-a]pyridin-2-yl}methyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-aminoethyl)-N-[(5,7-dimethylimidazo[1,2-a]pyridin-2-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.561652
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.5979571
• LogD (pH = 7.4): -2.1997726
• Log P: -0.12193647
• Molar Refractivity: 99.031 cm^3
• Polarizability: 32.183582 Å^3
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.18
• LOG S: -2.64
• Polar Surface Area: 103.13 Å^2
• Rotatable Bonds: 5