N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 372127
• Molecular Formular: C12H17N5OS2
• Molecular Mass: 311.42628
• Monoisotopic Mass: 311.08745219
• SMILES: c1(sc(nn1)N)C(NC(=O)c1nc(sc1)CCC)(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C12H17N5OS2/c1-4-5-8-14-7(6-19-8)9(18)15-12(2,3)10-16-17-11(13)20-10/h6H,4-5H2,1-3H3,(H2,13,17)(H,15,18)
• InChIKey: ZBSOQFBQHPXUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.98558
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7899101
• LogD (pH = 7.4): 1.7899143
• Log P: 1.7899144
• Molar Refractivity: 81.1898 cm^3
• Polarizability: 29.69154 Å^3
• Polar Surface Area: 93.79 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: 1.27
• LOG S: -2.56
• Polar Surface Area: 93.79 Å^2
• Rotatable Bonds: 5