5,7-dimethyl-3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[4,3-a]pyrimidine

• ChemBase ID: 544757
• Molecular Formular: C14H16N8S
• Molecular Mass: 328.39544
• Monoisotopic Mass: 328.12186355
• SMILES: c1(c2n3c(nn2)nc(cc3C)C)nn2c(s1)nnc2CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)c1nnc2n1c(C)cc(n2)C)C
• InChI: InChI=1S/C14H16N8S/c1-7(2)5-10-16-19-14-22(10)20-12(23-14)11-17-18-13-15-8(3)6-9(4)21(11)13/h6-7H,5H2,1-4H3
• InChIKey: RUZOCHUKZUKQNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dimethyl-3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[4,3-a]pyrimidine
• IUPAC Traditional name: 5,7-dimethyl-3-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-[1,2,4]triazolo[4,3-a]pyrimidine
• Synonyms: 3-(3-isobutyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.984274
• LogD (pH = 7.4): 0.9842779
• Log P: 0.9842779
• Molar Refractivity: 133.7985 cm^3
• Polarizability: 31.96337 Å^3
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.78
• LOG S: -3.97
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 3