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

• ChemBase ID: 321306
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: n1(c(nc2c1ncc(C(=O)NCCc1cnccc1)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C16H18N6O/c1-2-22-14-13(21-16(22)17)8-12(10-20-14)15(23)19-7-5-11-4-3-6-18-9-11/h3-4,6,8-10H,2,5,7H2,1H3,(H2,17,21)(H,19,23)
• InChIKey: WXLCZLQZOCDSRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3693495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.58832675
• LogD (pH = 7.4): 0.7131052
• Log P: 0.71487993
• Molar Refractivity: 87.769 cm^3
• Polarizability: 33.04287 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