2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[1-(pyridin-4-yl)propyl]benzamide

• ChemBase ID: 584780
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: C1(=O)N(c2c(C(=O)NC(c3ccncc3)CC)cccc2)CCC(=O)N1
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1ccccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C19H20N4O3/c1-2-15(13-7-10-20-11-8-13)21-18(25)14-5-3-4-6-16(14)23-12-9-17(24)22-19(23)26/h3-8,10-11,15H,2,9,12H2,1H3,(H,21,25)(H,22,24,26)
• InChIKey: FCUUWQAJYLFCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123791
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0804391
• LogD (pH = 7.4): 1.1869648
• Log P: 1.1886413
• Molar Refractivity: 95.7934 cm^3
• Polarizability: 36.44319 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: -0.41
• LOG S: -1.43
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5