6-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase ID: 653070
• Molecular Formular: C13H13N7S
• Molecular Mass: 299.35422
• Monoisotopic Mass: 299.09531445
• SMILES: n12c(sc(c3n4c(nc3C)nccc4)n1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1c(C)nc2n1cccn2
• InChI: InChI=1S/C13H13N7S/c1-3-5-9-16-17-13-20(9)18-11(21-13)10-8(2)15-12-14-6-4-7-19(10)12/h4,6-7H,3,5H2,1-2H3
• InChIKey: VHVCBUQLWWOHNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0004896
• LogD (pH = 7.4): 1.0006039
• Log P: 1.0006053
• Molar Refractivity: 113.7961 cm^3
• Polarizability: 29.84195 Å^3
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.6
• LOG S: -3.6
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 3