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

• ChemBase ID: 659158
• Molecular Formular: C16H18N6O3
• Molecular Mass: 342.35252
• Monoisotopic Mass: 342.14403847
• SMILES: C1(=O)N(c2c(C(=O)NC(Cn3ncnc3)C)cccc2)CCC(=O)N1
• Canonical SMILES: CC(NC(=O)c1ccccc1N1CCC(=O)NC1=O)Cn1cncn1
• InChI: InChI=1S/C16H18N6O3/c1-11(8-21-10-17-9-18-21)19-15(24)12-4-2-3-5-13(12)22-7-6-14(23)20-16(22)25/h2-5,9-11H,6-8H2,1H3,(H,19,24)(H,20,23,25)
• InChIKey: MJHWALICBRQPHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.29785967
• LogD (pH = 7.4): -0.29770464
• Log P: -0.29762053
• Molar Refractivity: 100.9802 cm^3
• Polarizability: 33.350296 Å^3
• Polar Surface Area: 109.22 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: -0.1
• LOG S: -2.92
• Polar Surface Area: 109.22 Å^2
• Rotatable Bonds: 5