1-butyl-3-methyl-5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazole

• ChemBase ID: 380656
• Molecular Formular: C14H18N6
• Molecular Mass: 270.33292
• Monoisotopic Mass: 270.15929461
• SMILES: c1(c2n3c(nc2C)nccc3)nc(nn1CCCC)C
• Canonical SMILES: CCCCn1nc(nc1c1c(C)nc2n1cccn2)C
• InChI: InChI=1S/C14H18N6/c1-4-5-9-20-13(17-11(3)18-20)12-10(2)16-14-15-7-6-8-19(12)14/h6-8H,4-5,9H2,1-3H3
• InChIKey: DIYZJUBBKBMKRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butyl-3-methyl-5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-butyl-3-methyl-5-{2-methylimidazo[1,2-a]pyrimidin-3-yl}-1,2,4-triazole
• Synonyms: 3-(1-butyl-3-methyl-1H-1,2,4-triazol-5-yl)-2-methylimidazo[1,2-a]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6523933
• LogD (pH = 7.4): 1.6526128
• Log P: 1.6526155
• Molar Refractivity: 100.9357 cm^3
• Polarizability: 29.410294 Å^3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -3.3
• Polar Surface Area: 60.9 Å^2
• Rotatable Bonds: 4