2-(2-methoxypyridin-3-yl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 563597
• Molecular Formular: C10H9N3O2S
• Molecular Mass: 235.26236
• Monoisotopic Mass: 235.04154754
• SMILES: n1c(csc1c1c(nccc1)OC)C(=O)N
• Canonical SMILES: COc1ncccc1c1scc(n1)C(=O)N
• InChI: InChI=1S/C10H9N3O2S/c1-15-9-6(3-2-4-12-9)10-13-7(5-16-10)8(11)14/h2-5H,1H3,(H2,11,14)
• InChIKey: MMSPGAZQINKBBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxypyridin-3-yl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(2-methoxypyridin-3-yl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-(2-methoxypyridin-3-yl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.268486
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1122644
• LogD (pH = 7.4): 1.1124115
• Log P: 1.1124133
• Molar Refractivity: 69.6942 cm^3
• Polarizability: 22.913559 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -1.86
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 3