N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 729195
• Molecular Formular: C14H20N6O
• Molecular Mass: 288.3482
• Monoisotopic Mass: 288.16985929
• SMILES: c12C(C(=O)NCCn3c(ncc3)CC)NCCc2[nH]cn1
• Canonical SMILES: CCc1nccn1CCNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C14H20N6O/c1-2-11-15-5-7-20(11)8-6-17-14(21)13-12-10(3-4-16-13)18-9-19-12/h5,7,9,13,16H,2-4,6,8H2,1H3,(H,17,21)(H,18,19)
• InChIKey: HYLLCNZUZAYSAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[2-(2-ethylimidazol-1-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.885857
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8650403
• LogD (pH = 7.4): -0.9275466
• Log P: -0.63263637
• Molar Refractivity: 78.7432 cm^3
• Polarizability: 30.150276 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.96
• LOG S: -0.94
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 5