N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase ID: 646864
• Molecular Formular: C12H13N7OS
• Molecular Mass: 303.34292
• Monoisotopic Mass: 303.09022907
• SMILES: n1c(nn2c1nccc2)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1nn2c(n1)nccc2
• InChI: InChI=1S/C12H13N7OS/c1-18-8(7-15-12(18)21-2)6-14-10(20)9-16-11-13-4-3-5-19(11)17-9/h3-5,7H,6H2,1-2H3,(H,14,20)
• InChIKey: SONXEDHUQQVJDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC Traditional name: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• Synonyms: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.787303
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0313531
• LogD (pH = 7.4): 1.1268219
• Log P: 1.1282115
• Molar Refractivity: 91.8147 cm^3
• Polarizability: 29.364424 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: -0.36
• LOG S: -2.42
• Polar Surface Area: 90.0 Å^2
• Rotatable Bonds: 4