N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 785772
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C13H16N4O2S/c1-4-10-16-17-11(20-10)6-14-12(18)9-5-7(2)8(3)15-13(9)19/h5H,4,6H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: ZCFASMYFGFCNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.98988
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.13744453
• LogD (pH = 7.4): -0.13754028
• Log P: -0.13744135
• Molar Refractivity: 79.278 cm^3
• Polarizability: 28.70054 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.1
• LOG S: -2.56
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4