2-amino-3-ethyl-N-[2-(pyridin-4-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 645706
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1ccncc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C16H18N6O/c1-2-22-14-13(21-16(22)17)9-12(10-20-14)15(23)19-8-5-11-3-6-18-7-4-11/h3-4,6-7,9-10H,2,5,8H2,1H3,(H2,17,21)(H,19,23)
• InChIKey: WQDFRNCPLPQYLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-ethyl-N-[2-(pyridin-4-yl)ethyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-3-ethyl-N-[2-(pyridin-4-yl)ethyl]imidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-3-ethyl-N-(2-pyridin-4-ylethyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.369362
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5629231
• LogD (pH = 7.4): 0.7126745
• Log P: 0.71487993
• Molar Refractivity: 87.769 cm^3
• Polarizability: 33.042713 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -1.11
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5