2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[2-(3-methylpyridin-2-yl)ethyl]benzamide

• ChemBase ID: 489755
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: C1(=O)N(c2c(C(=O)NCCc3ncccc3C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCCc1ncccc1C
• InChI: InChI=1S/C19H20N4O3/c1-13-5-4-10-20-15(13)8-11-21-18(25)14-6-2-3-7-16(14)23-12-9-17(24)22-19(23)26/h2-7,10H,8-9,11-12H2,1H3,(H,21,25)(H,22,24,26)
• InChIKey: DEEAYGZUDWPPCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.12377
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9502731
• LogD (pH = 7.4): 1.0794202
• Log P: 1.0814499
• Molar Refractivity: 96.069 cm^3
• Polarizability: 36.37169 Å^3
• Polar Surface Area: 91.4 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: 0.79
• LOG S: -1.15
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5