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

• ChemBase ID: 343532
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: [nH]1c(=O)n(cc(c1=O)C)Cc1n(ncn1)C1CCCCC1
• Canonical SMILES: O=c1[nH]c(=O)n(cc1C)Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C14H19N5O2/c1-10-7-18(14(21)17-13(10)20)8-12-15-9-16-19(12)11-5-3-2-4-6-11/h7,9,11H,2-6,8H2,1H3,(H,17,20,21)
• InChIKey: WDCYCDFTXBBYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.00379
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1017613
• LogD (pH = 7.4): 1.1011132
• Log P: 1.1021861
• Molar Refractivity: 88.2544 cm^3
• Polarizability: 29.050196 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.94
• LOG S: -2.11
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 3