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

• ChemBase ID: 571192
• Molecular Formular: C13H16N4O2S
• Molecular Mass: 292.35674
• Monoisotopic Mass: 292.09939677
• SMILES: s1c(NC(=O)c2[nH]c(=O)ccc2)nnc1C(CCC)C
• Canonical SMILES: CC(c1nnc(s1)NC(=O)c1cccc(=O)[nH]1)CCC
• InChI: InChI=1S/C13H16N4O2S/c1-3-5-8(2)12-16-17-13(20-12)15-11(19)9-6-4-7-10(18)14-9/h4,6-8H,3,5H2,1-2H3,(H,14,18)(H,15,17,19)
• InChIKey: NPCOEOYNJHKQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1,6-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 6-oxo-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]-1H-pyridine-2-carboxamide
• Synonyms: N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]-6-oxo-1,6-dihydropyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.82609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.793791
• LogD (pH = 7.4): 1.7923343
• Log P: 1.7938106
• Molar Refractivity: 81.2765 cm^3
• Polarizability: 28.700964 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.04
• LOG S: -2.22
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5