6-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 356209
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: c1(n(nc(n1)CC(C)C)c1c(OC)cccc1)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1cc(=O)[nH]c(=O)[nH]1)CC(C)C
• InChI: InChI=1S/C17H19N5O3/c1-10(2)8-14-19-16(11-9-15(23)20-17(24)18-11)22(21-14)12-6-4-5-7-13(12)25-3/h4-7,9-10H,8H2,1-3H3,(H2,18,20,23,24)
• InChIKey: UQSBTJSWJSVJPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]pyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.465386
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.83067
• LogD (pH = 7.4): 1.8270297
• Log P: 1.8307174
• Molar Refractivity: 93.5295 cm^3
• Polarizability: 35.241722 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.81
• LOG S: -4.09
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 5