6-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 618449
• Molecular Formular: C14H16N8S
• Molecular Mass: 328.39544
• Monoisotopic Mass: 328.12186355
• SMILES: n12c(sc(n1)c1nc3n(c(c1)C(C)C)ncn3)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C14H16N8S/c1-4-5-11-18-19-14-22(11)20-12(23-14)9-6-10(8(2)3)21-13(17-9)15-7-16-21/h6-8H,4-5H2,1-3H3
• InChIKey: FZZUAAPGSLRAFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC Traditional name: 6-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• Synonyms: 7-isopropyl-5-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)[1,2,4]triazolo[1,5-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.8273952
• LogD (pH = 7.4): 2.8273985
• Log P: 2.8273988
• Molar Refractivity: 131.9157 cm^3
• Polarizability: 32.67135 Å^3
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.38
• LOG S: -3.63
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 4