N-[3-(2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

• ChemBase ID: 710939
• Molecular Formular: C17H19N7OS
• Molecular Mass: 369.44406
• Monoisotopic Mass: 369.13717926
• SMILES: c1(nc2n(c1)ccs2)C(=O)NC12CC3(n4nncn4)CC(C2)CC(C3)C1
• Canonical SMILES: O=C(c1cn2c(n1)scc2)NC12CC3CC(C1)CC(C2)(C3)n1nncn1
• InChI: InChI=1S/C17H19N7OS/c25-14(13-8-23-1-2-26-15(23)20-13)21-16-4-11-3-12(5-16)7-17(6-11,9-16)24-19-10-18-22-24/h1-2,8,10-12H,3-7,9H2,(H,21,25)
• InChIKey: LTHPPBOWBHPECH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3,4-tetrazol-2-yl)adamantan-1-yl]imidazo[2,1-b][1,3]thiazole-6-carboxamide
• Synonyms: N-[3-(2H-tetrazol-2-yl)-1-adamantyl]imidazo[2,1-b][1,3]thiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3317317
• LogD (pH = 7.4): 1.3317636
• Log P: 1.3317641
• Molar Refractivity: 119.3346 cm^3
• Polarizability: 35.8087 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.2
• LOG S: -3.77
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 3