[1-(3-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]dimethylamine

• ChemBase ID: 412252
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c12[nH]cnc2cc(c2cc(C(N(C)C)C)ccc2)cn1
• Canonical SMILES: CN(C(c1cccc(c1)c1cnc2c(c1)nc[nH]2)C)C
• InChI: InChI=1S/C16H18N4/c1-11(20(2)3)12-5-4-6-13(7-12)14-8-15-16(17-9-14)19-10-18-15/h4-11H,1-3H3,(H,17,18,19)
• InChIKey: UVQGDCXDUHVEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]dimethylamine
• IUPAC Traditional name: [1-(3-{3H-imidazo[4,5-b]pyridin-6-yl}phenyl)ethyl]dimethylamine
• Synonyms: 1-[3-(3H-imidazo[4,5-b]pyridin-6-yl)phenyl]-N,N-dimethylethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.872729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.93716025
• LogD (pH = 7.4): 0.4387981
• Log P: 2.4144907
• Molar Refractivity: 80.8619 cm^3
• Polarizability: 33.028744 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.05
• LOG S: -1.89
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3