2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide

• ChemBase ID: 672819
• Molecular Formular: C15H16N6O3S
• Molecular Mass: 360.39094
• Monoisotopic Mass: 360.1004594
• SMILES: C1(=O)N(c2c(C(=O)NCCSc3[nH]nnc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H16N6O3S/c22-12-5-7-21(15(24)18-12)11-4-2-1-3-10(11)14(23)16-6-8-25-13-9-17-20-19-13/h1-4,9H,5-8H2,(H,16,23)(H,17,19,20)(H,18,22,24)
• InChIKey: CYTUANPVYCWLQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]benzamide
• Synonyms: 2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Polarizability: 34.59103 Å^3
• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.5637584
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.07805001
• LogD (pH = 7.4): -0.2940414
• Log P: -0.07440511
• Molar Refractivity: 92.7437 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 120.08 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 3
• Log P: -1.38
• LOG S: -1.96