1-ethyl-6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-indole

• ChemBase ID: 743603
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c12C(c3cc4n(ccc4cc3)CC)NCCc2[nH]cn1
• Canonical SMILES: CCn1ccc2c1cc(cc2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H18N4/c1-2-20-8-6-11-3-4-12(9-14(11)20)15-16-13(5-7-17-15)18-10-19-16/h3-4,6,8-10,15,17H,2,5,7H2,1H3,(H,18,19)
• InChIKey: UFPYKCIZZQPCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1H-indole
• IUPAC Traditional name: 1-ethyl-6-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}indole
• Synonyms: 4-(1-ethyl-1H-indol-6-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.94397
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.037040867
• LogD (pH = 7.4): 1.4740809
• Log P: 1.8414601
• Molar Refractivity: 80.1258 cm^3
• Polarizability: 31.822317 Å^3
• Polar Surface Area: 45.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.74
• LOG S: -1.62
• Polar Surface Area: 45.64 Å^2
• Rotatable Bonds: 2