1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one

• ChemBase ID: 436602
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CN(CCOC)C)C2
• Canonical SMILES: COCCN(CC(=O)N1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H23ClN4O2/c1-22(9-10-25-2)12-17(24)23-8-7-15-16(11-23)21-18(20-15)13-3-5-14(19)6-4-13/h3-6H,7-12H2,1-2H3,(H,20,21)
• InChIKey: BLBZTDIPCKEBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[(2-methoxyethyl)(methyl)amino]ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-[(2-methoxyethyl)(methyl)amino]ethanone
• Synonyms: 2-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-N-(2-methoxyethyl)-N-methyl-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.736888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6374118
• LogD (pH = 7.4): 1.0889099
• Log P: 1.3090649
• Molar Refractivity: 108.9809 cm^3
• Polarizability: 38.545517 Å^3
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.19
• LOG S: -2.86
• Polar Surface Area: 61.46 Å^2
• Rotatable Bonds: 6