N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase ID: 449253
• Molecular Formular: C13H14N8OS
• Molecular Mass: 330.36826
• Monoisotopic Mass: 330.10112811
• SMILES: c1(sc(nn1)N)C(NC(=O)c1cnc(n2cnnc2)cc1)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)c1ccc(nc1)n1cnnc1)(C)C
• InChI: InChI=1S/C13H14N8OS/c1-13(2,11-19-20-12(14)23-11)18-10(22)8-3-4-9(15-5-8)21-6-16-17-7-21/h3-7H,1-2H3,(H2,14,20)(H,18,22)
• InChIKey: LQLOIXQUJWQMIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904908
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.3438166
• LogD (pH = 7.4): -0.34340543
• Log P: -0.34340006
• Molar Refractivity: 99.006 cm^3
• Polarizability: 31.110285 Å^3
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.43
• LOG S: -2.55
• Polar Surface Area: 124.5 Å^2
• Rotatable Bonds: 4