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

• ChemBase ID: 563695
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: s1c(NC(=O)c2cc(=O)[nH]c(c2)C)nnc1C(CCC)C
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1cc(C)[nH]c(=O)c1)C
• InChI: InChI=1S/C14H18N4O2S/c1-4-5-8(2)13-17-18-14(21-13)16-12(20)10-6-9(3)15-11(19)7-10/h6-8H,4-5H2,1-3H3,(H,15,19)(H,16,18,20)
• InChIKey: VKDGENZCQGZHQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.360342
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8033041
• LogD (pH = 7.4): 1.8028612
• Log P: 1.8033106
• Molar Refractivity: 85.7895 cm^3
• Polarizability: 30.529875 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: 1.54
• LOG S: -2.75
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5