1-{2-[3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 859554
• Molecular Formular: C12H17N5O2
• Molecular Mass: 263.29568
• Monoisotopic Mass: 263.13822481
• SMILES: [nH]1c(=O)n(ccc1=O)CCc1nc(n[nH]1)CC(C)C
• Canonical SMILES: CC(Cc1nc([nH]n1)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C12H17N5O2/c1-8(2)7-10-13-9(15-16-10)3-5-17-6-4-11(18)14-12(17)19/h4,6,8H,3,5,7H2,1-2H3,(H,13,15,16)(H,14,18,19)
• InChIKey: TYMZVGSPKFWKLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.8388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2892355
• LogD (pH = 7.4): 1.2743467
• Log P: 1.2895294
• Molar Refractivity: 70.7674 cm^3
• Polarizability: 26.106838 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.03
• LOG S: -2.4
• Polar Surface Area: 96.43 Å^2
• Rotatable Bonds: 5