N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 832716
• Molecular Formular: C15H14N8O
• Molecular Mass: 322.32466
• Monoisotopic Mass: 322.12905711
• SMILES: c1(nc2n(n1)cccn2)C(=O)NC(c1nc2n(c1)cccn2)CC
• Canonical SMILES: CCC(c1nc2n(c1)cccn2)NC(=O)c1nc2n(n1)cccn2
• InChI: InChI=1S/C15H14N8O/c1-2-10(11-9-22-7-3-5-16-14(22)19-11)18-13(24)12-20-15-17-6-4-8-23(15)21-12/h3-10H,2H2,1H3,(H,18,24)
• InChIKey: HFKYFPKZOGCLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-(1-{imidazo[1,2-a]pyrimidin-2-yl}propyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-(1-imidazo[1,2-a]pyrimidin-2-ylpropyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.744955
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0798466
• LogD (pH = 7.4): 1.0808492
• Log P: 1.0808638
• Molar Refractivity: 99.0808 cm^3
• Polarizability: 31.628952 Å^3
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.15
• LOG S: -2.73
• Polar Surface Area: 102.37 Å^2
• Rotatable Bonds: 4