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

• ChemBase ID: 487267
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCCO)cn2)C)c1c(Cl)cccc1
• Canonical SMILES: OCCCCNC(=O)c1cnc2c(c1)nc(n2C)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-23-16(13-6-2-3-7-14(13)19)22-15-10-12(11-21-17(15)23)18(25)20-8-4-5-9-24/h2-3,6-7,10-11,24H,4-5,8-9H2,1H3,(H,20,25)
• InChIKey: UHEJQZYASYZOKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2232635
• LogD (pH = 7.4): 2.2233207
• Log P: 2.2233214
• Molar Refractivity: 107.3447 cm^3
• Polarizability: 37.823063 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.64
• LOG S: -3.85
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6