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

• ChemBase ID: 502828
• Molecular Formular: C16H20N8S
• Molecular Mass: 356.4486
• Monoisotopic Mass: 356.15316368
• SMILES: n12c(sc(n2)CCc2c(n3c(nc2C)ncn3)C)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CCc1c(C)nc2n(c1C)ncn2)C
• InChI: InChI=1S/C16H20N8S/c1-9(2)7-13-20-21-16-24(13)22-14(25-16)6-5-12-10(3)19-15-17-8-18-23(15)11(12)4/h8-9H,5-7H2,1-4H3
• InChIKey: ZAEFGSLYWOCQHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.3496404
• LogD (pH = 7.4): 2.3496454
• Log P: 2.3496454
• Molar Refractivity: 131.0942 cm^3
• Polarizability: 35.421818 Å^3
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: -3.42
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 5