4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 433376
• Molecular Formular: C17H14N8O3
• Molecular Mass: 378.34486
• Monoisotopic Mass: 378.11888635
• SMILES: n1c(onc1CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)c1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1ncnc1)NCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H14N8O3/c26-15(12-6-19-14(22-16(12)27)8-25-10-18-9-21-25)20-7-13-23-17(28-24-13)11-4-2-1-3-5-11/h1-6,9-10H,7-8H2,(H,20,26)(H,19,22,27)
• InChIKey: QORJZQPOPOTMKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.760178
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.9087074
• LogD (pH = 7.4): 1.9087367
• Log P: 1.908923
• Molar Refractivity: 121.0336 cm^3
• Polarizability: 36.20715 Å^3
• Polar Surface Area: 144.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 9
• H Donor: 2
• Log P: 0.36
• LOG S: -2.27
• Polar Surface Area: 144.74 Å^2
• Rotatable Bonds: 6