2-{[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 740427
• Molecular Formular: C14H15N7O2S
• Molecular Mass: 345.3796
• Monoisotopic Mass: 345.10079376
• SMILES: c12n(c(cc(n1)C(=O)NCC(=O)Nc1nccs1)C(C)C)ncn2
• Canonical SMILES: O=C(Nc1nccs1)CNC(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C14H15N7O2S/c1-8(2)10-5-9(19-13-17-7-18-21(10)13)12(23)16-6-11(22)20-14-15-3-4-24-14/h3-5,7-8H,6H2,1-2H3,(H,16,23)(H,15,20,22)
• InChIKey: VKMCQUVKMUUBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]formamido}-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-({7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl}formamido)-N-(1,3-thiazol-2-yl)acetamide
• Synonyms: 7-isopropyl-N-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.612556
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.015099
• LogD (pH = 7.4): 1.014851
• Log P: 1.0151038
• Molar Refractivity: 100.3969 cm^3
• Polarizability: 32.23932 Å^3
• Polar Surface Area: 114.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.39
• LOG S: -2.05
• Polar Surface Area: 114.17 Å^2
• Rotatable Bonds: 5