3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-5-[2-(piperidin-2-yl)ethyl]phenol

• ChemBase ID: 751507
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: [nH]1c2c(nc1CC)cc(c1cc(cc(c1)CCC1NCCCC1)O)cn2
• Canonical SMILES: CCc1[nH]c2c(n1)cc(cn2)c1cc(CCC2CCCCN2)cc(c1)O
• InChI: InChI=1S/C21H26N4O/c1-2-20-24-19-12-16(13-23-21(19)25-20)15-9-14(10-18(26)11-15)6-7-17-5-3-4-8-22-17/h9-13,17,22,26H,2-8H2,1H3,(H,23,24,25)
• InChIKey: PNPGKXUGIAIPNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• IUPAC Traditional name: 3-{2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl}-5-[2-(piperidin-2-yl)ethyl]phenol
• Synonyms: 3-(2-ethyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-(2-piperidin-2-ylethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.7148
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.54916304
• LogD (pH = 7.4): 1.1003643
• Log P: 3.0097525
• Molar Refractivity: 103.3651 cm^3
• Polarizability: 41.908554 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.61
• LOG S: -3.25
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 5