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

• ChemBase ID: 356354
• Molecular Formular: C14H21N5O3S
• Molecular Mass: 339.41324
• Monoisotopic Mass: 339.13651056
• SMILES: c1(c2n(nc(n2)CCSC)CC(O)CC)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: CSCCc1nn(c(n1)c1cn(C)c(=O)[nH]c1=O)CC(CC)O
• InChI: InChI=1S/C14H21N5O3S/c1-4-9(20)7-19-12(15-11(17-19)5-6-23-3)10-8-18(2)14(22)16-13(10)21/h8-9,20H,4-7H2,1-3H3,(H,16,21,22)
• InChIKey: NPSBLZHVGXKHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.530286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2263423
• LogD (pH = 7.4): 1.2232054
• Log P: 1.2263832
• Molar Refractivity: 99.8135 cm^3
• Polarizability: 33.48845 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.34
• LOG S: -2.69
• Polar Surface Area: 105.8 Å^2
• Rotatable Bonds: 7