1-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-3-yl)ethan-1-one

• ChemBase ID: 751429
• Molecular Formular: C18H21ClN4O2
• Molecular Mass: 360.83794
• Monoisotopic Mass: 360.13530361
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)CC1NCCOC1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)CC1COCCN1
• InChI: InChI=1S/C18H21ClN4O2/c19-13-3-1-12(2-4-13)18-21-15-5-7-23(10-16(15)22-18)17(24)9-14-11-25-8-6-20-14/h1-4,14,20H,5-11H2,(H,21,22)
• InChIKey: ODYXGYGUVQILRY-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-(morpholin-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(morpholin-3-yl)ethanone
• Synonyms: 2-(4-chlorophenyl)-5-(morpholin-3-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.73694
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4727359
• LogD (pH = 7.4): 0.47514555
• Log P: 1.0512718
• Molar Refractivity: 106.0868 cm^3
• Polarizability: 37.822186 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.32
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3