5-methyl-1-{[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 510722
• Molecular Formular: C13H12N6O2
• Molecular Mass: 284.27338
• Monoisotopic Mass: 284.10217365
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1nc(n[nH]1)c1cnccc1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C13H12N6O2/c1-8-6-19(13(21)16-12(8)20)7-10-15-11(18-17-10)9-3-2-4-14-5-9/h2-6H,7H2,1H3,(H,15,17,18)(H,16,20,21)
• InChIKey: QIXZSAJRSTUXMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-{[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-methyl-1-{[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]methyl}-3H-pyrimidine-2,4-dione
• Synonyms: 5-methyl-1-[(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)methyl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.760633
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6727891
• LogD (pH = 7.4): 0.66174406
• Log P: 0.67987055
• Molar Refractivity: 85.2784 cm^3
• Polarizability: 28.177357 Å^3
• Polar Surface Area: 103.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.63
• LOG S: -2.05
• Polar Surface Area: 109.32 Å^2
• Rotatable Bonds: 3