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

• ChemBase ID: 687757
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: n1(c(nc(n1)c1ccccc1)Cn1c(=O)[nH]c(=O)c(c1)C)c1ncccc1C
• Canonical SMILES: Cc1cn(Cc2nc(nn2c2ncccc2C)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H18N6O2/c1-13-7-6-10-21-18(13)26-16(12-25-11-14(2)19(27)23-20(25)28)22-17(24-26)15-8-4-3-5-9-15/h3-11H,12H2,1-2H3,(H,23,27,28)
• InChIKey: ZAORZEGANOZBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.003767
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4931016
• LogD (pH = 7.4): 3.4921432
• Log P: 3.4932153
• Molar Refractivity: 115.3074 cm^3
• Polarizability: 39.49388 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: 1.83
• LOG S: -3.49
• Polar Surface Area: 98.46 Å^2
• Rotatable Bonds: 4