2-(methylamino)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 561485
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c1(nc(sc1)NC)C(=O)NCCCn1c(=O)cccc1
• Canonical SMILES: CNc1scc(n1)C(=O)NCCCn1ccccc1=O
• InChI: InChI=1S/C13H16N4O2S/c1-14-13-16-10(9-20-13)12(19)15-6-4-8-17-7-3-2-5-11(17)18/h2-3,5,7,9H,4,6,8H2,1H3,(H,14,16)(H,15,19)
• InChIKey: SINSZEOCEVKCNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(methylamino)-N-[3-(2-oxopyridin-1-yl)propyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-(methylamino)-N-[3-(2-oxopyridin-1(2H)-yl)propyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.693385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3781982
• LogD (pH = 7.4): 0.37820604
• Log P: 0.37820616
• Molar Refractivity: 80.375 cm^3
• Polarizability: 28.7286 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.7
• LOG S: -2.04
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6