N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 777105
• Molecular Formular: C14H17N7OS
• Molecular Mass: 331.39608
• Monoisotopic Mass: 331.1215292
• SMILES: c12n(c(cc(n1)C(=O)NCCc1nc(sc1)N)C(C)C)ncn2
• Canonical SMILES: CC(c1cc(nc2n1ncn2)C(=O)NCCc1csc(n1)N)C
• InChI: InChI=1S/C14H17N7OS/c1-8(2)11-5-10(20-14-17-7-18-21(11)14)12(22)16-4-3-9-6-23-13(15)19-9/h5-8H,3-4H2,1-2H3,(H2,15,19)(H,16,22)
• InChIKey: NAAVCBPEYKARFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.921908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2578024
• LogD (pH = 7.4): 1.3160514
• Log P: 1.3168504
• Molar Refractivity: 99.5252 cm^3
• Polarizability: 32.093407 Å^3
• Polar Surface Area: 111.09 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: -0.11
• LOG S: -2.83
• Polar Surface Area: 111.09 Å^2
• Rotatable Bonds: 5