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

• ChemBase ID: 487971
• Molecular Formular: C14H19N5O2
• Molecular Mass: 289.33296
• Monoisotopic Mass: 289.15387487
• SMILES: n1(c(=O)c(c[nH]c1=O)Cc1n(ncn1)C1CCCCC1)C
• Canonical SMILES: Cn1c(=O)[nH]cc(c1=O)Cc1ncnn1C1CCCCC1
• InChI: InChI=1S/C14H19N5O2/c1-18-13(20)10(8-15-14(18)21)7-12-16-9-17-19(12)11-5-3-2-4-6-11/h8-9,11H,2-7H2,1H3,(H,15,21)
• InChIKey: IHVALCQPABXAIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.648366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74845266
• LogD (pH = 7.4): 0.7482864
• Log P: 0.7485297
• Molar Refractivity: 88.4362 cm^3
• Polarizability: 29.050924 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: 1.55
• LOG S: -2.63
• Polar Surface Area: 85.57 Å^2
• Rotatable Bonds: 3