N-[2-(2-oxoimidazolidin-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 537564
• Molecular Formular: C14H19N7O2
• Molecular Mass: 317.34636
• Monoisotopic Mass: 317.16002288
• SMILES: c12n(c(cc(n1)C(=O)NCCN1C(=O)NCC1)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)NCCN1CCNC1=O)C
• InChI: InChI=1S/C14H19N7O2/c1-9(2)11-7-10(19-13-17-8-18-21(11)13)12(22)15-3-5-20-6-4-16-14(20)23/h7-9H,3-6H2,1-2H3,(H,15,22)(H,16,23)
• InChIKey: CJWCDXYPSBZVSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-oxoimidazolidin-1-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: 7-isopropyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: 7-isopropyl-N-[2-(2-oxo-1-imidazolidinyl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.155932
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27608037
• LogD (pH = 7.4): -0.2760804
• Log P: -0.2760797
• Molar Refractivity: 95.248 cm^3
• Polarizability: 30.747015 Å^3
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.62
• LOG S: -2.29
• Polar Surface Area: 104.52 Å^2
• Rotatable Bonds: 5