2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase ID: 487525
• Molecular Formular: C15H19N7OS
• Molecular Mass: 345.42266
• Monoisotopic Mass: 345.13717926
• SMILES: n1(c(nc2c1ncc(C(=O)NCCCc1nc(sc1)N)c2)N)CC
• Canonical SMILES: CCn1c(N)nc2c1ncc(c2)C(=O)NCCCc1csc(n1)N
• InChI: InChI=1S/C15H19N7OS/c1-2-22-12-11(21-14(22)16)6-9(7-19-12)13(23)18-5-3-4-10-8-24-15(17)20-10/h6-8H,2-5H2,1H3,(H2,16,21)(H2,17,20)(H,18,23)
• InChIKey: WEZSQODXDVRWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC Traditional name: 2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-ethylimidazo[4,5-b]pyridine-6-carboxamide
• Synonyms: 2-amino-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-3-ethyl-3H-imidazo[4,5-b]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.371879
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.6672131
• LogD (pH = 7.4): 0.7638386
• Log P: 0.7651538
• Molar Refractivity: 93.4852 cm^3
• Polarizability: 34.74 Å^3
• Polar Surface Area: 124.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.01
• LOG S: -3.1
• Polar Surface Area: 124.74 Å^2
• Rotatable Bonds: 6