N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase ID: 858540
• Molecular Formular: C15H17N7OS
• Molecular Mass: 343.40678
• Monoisotopic Mass: 343.1215292
• SMILES: c12n(c(cc(n1)C(=O)NCc1nc3n(c1)CCS3)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C15H17N7OS/c1-9(2)12-5-11(20-14-17-8-18-22(12)14)13(23)16-6-10-7-21-3-4-24-15(21)19-10/h5,7-9H,3-4,6H2,1-2H3,(H,16,23)
• InChIKey: LHOYNISHGFEZSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC Traditional name: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
• Synonyms: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.73406
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5101464
• LogD (pH = 7.4): 1.5516264
• Log P: 1.5521836
• Molar Refractivity: 103.7616 cm^3
• Polarizability: 34.059135 Å^3
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.13
• LOG S: -2.9
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 4