3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]urea

• ChemBase ID: 846209
• Molecular Formular: C17H24N8OS
• Molecular Mass: 388.49046
• Monoisotopic Mass: 388.17937843
• SMILES: n1(nnc(n1)C)C12CC3(NC(=O)Nc4sc(nn4)CC)CC(C2)CC(C1)C3
• Canonical SMILES: CCc1nnc(s1)NC(=O)NC12CC3CC(C1)CC(C2)(C3)n1nnc(n1)C
• InChI: InChI=1S/C17H24N8OS/c1-3-13-21-22-15(27-13)18-14(26)19-16-5-11-4-12(6-16)8-17(7-11,9-16)25-23-10(2)20-24-25/h11-12H,3-9H2,1-2H3,(H2,18,19,22,26)
• InChIKey: SMKMYUQOMTWRGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(5-methyl-2H-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]urea
• IUPAC Traditional name: 3-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-[3-(5-methyl-1,2,3,4-tetrazol-2-yl)adamantan-1-yl]urea
• Synonyms: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-N'-[3-(5-methyl-2H-tetrazol-2-yl)-1-adamantyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.334364
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6291833
• LogD (pH = 7.4): 1.6287032
• Log P: 1.6291906
• Molar Refractivity: 115.21 cm^3
• Polarizability: 37.808098 Å^3
• Polar Surface Area: 110.51 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: 2.62
• LOG S: -4.27
• Polar Surface Area: 110.51 Å^2
• Rotatable Bonds: 4