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

• ChemBase ID: 425075
• Molecular Formular: C14H16N6O2S
• Molecular Mass: 332.38084
• Monoisotopic Mass: 332.10554478
• SMILES: n12c(=O)c(C(=O)N(Cc3nc(sc3)C(C)C)C)c[nH]c1ncn2
• Canonical SMILES: CN(C(=O)c1c[nH]c2n(c1=O)ncn2)Cc1csc(n1)C(C)C
• InChI: InChI=1S/C14H16N6O2S/c1-8(2)11-18-9(6-23-11)5-19(3)12(21)10-4-15-14-16-7-17-20(14)13(10)22/h4,6-8H,5H2,1-3H3,(H,15,16,17)
• InChIKey: HLGPPOTYHVNYCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.943679
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.0723714
• LogD (pH = 7.4): 1.0717974
• Log P: 1.0729831
• Molar Refractivity: 86.8518 cm^3
• Polarizability: 31.676218 Å^3
• Polar Surface Area: 93.01 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: -0.15
• LOG S: -2.81
• Polar Surface Area: 96.25 Å^2
• Rotatable Bonds: 4