2-(2-chlorophenyl)-N,N-bis(2-hydroxyethyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 445338
• Molecular Formular: C18H19ClN4O3
• Molecular Mass: 374.82146
• Monoisotopic Mass: 374.11456817
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCO)CCO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCCN(C(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl)CCO
• InChI: InChI=1S/C18H19ClN4O3/c1-22-16(13-4-2-3-5-14(13)19)21-15-10-12(11-20-17(15)22)18(26)23(6-8-24)7-9-25/h2-5,10-11,24-25H,6-9H2,1H3
• InChIKey: GHQSHVUHVJIBGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chlorophenyl)-N,N-bis(2-hydroxyethyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-(2-chlorophenyl)-N,N-bis(2-hydroxyethyl)-3-methylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-(2-chlorophenyl)-N,N-bis(2-hydroxyethyl)-3-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.272476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1795154
• LogD (pH = 7.4): 1.1795723
• Log P: 1.179573
• Molar Refractivity: 109.0237 cm^3
• Polarizability: 38.46214 Å^3
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.34
• LOG S: -2.24
• Polar Surface Area: 91.48 Å^2
• Rotatable Bonds: 6