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

• ChemBase ID: 317052
• Molecular Formular: C15H18N6O2S
• Molecular Mass: 346.40742
• Monoisotopic Mass: 346.12119485
• SMILES: n1(c(nc2c1ncc(C(=O)N(Cc1nccs1)CCO)c2)N)CC
• Canonical SMILES: OCCN(C(=O)c1cnc2c(c1)nc(n2CC)N)Cc1nccs1
• InChI: InChI=1S/C15H18N6O2S/c1-2-21-13-11(19-15(21)16)7-10(8-18-13)14(23)20(4-5-22)9-12-17-3-6-24-12/h3,6-8,22H,2,4-5,9H2,1H3,(H2,16,19)
• InChIKey: MZGPIRVQLMHQQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.572814
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.12636295
• LogD (pH = 7.4): -0.09104622
• Log P: -0.09057554
• Molar Refractivity: 90.8953 cm^3
• Polarizability: 34.2509 Å^3
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.25
• LOG S: -2.49
• Polar Surface Area: 110.16 Å^2
• Rotatable Bonds: 6