N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase ID: 382729
• Molecular Formular: C14H13N7O2
• Molecular Mass: 311.29872
• Monoisotopic Mass: 311.11307269
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1cnc(nc1)c1cnccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C14H13N7O2/c1-8(11-19-14(23)21-20-11)18-13(22)10-6-16-12(17-7-10)9-3-2-4-15-5-9/h2-8H,1H3,(H,18,22)(H2,19,20,21,23)
• InChIKey: QOCQEOKRBZYKKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-2-(3-pyridinyl)-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382455
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.54111594
• LogD (pH = 7.4): 0.50854814
• Log P: 0.54998296
• Molar Refractivity: 91.052 cm^3
• Polarizability: 30.533813 Å^3
• Polar Surface Area: 121.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.39
• LOG S: -1.59
• Polar Surface Area: 129.31 Å^2
• Rotatable Bonds: 4