N-[(6-chloropyridin-3-yl)methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide

• ChemBase ID: 656302
• Molecular Formular: C17H15ClN4O3
• Molecular Mass: 358.779
• Monoisotopic Mass: 358.08326804
• SMILES: C1(=O)N(c2c(C(=O)NCc3cnc(Cl)cc3)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1ccc(nc1)Cl
• InChI: InChI=1S/C17H15ClN4O3/c18-14-6-5-11(9-19-14)10-20-16(24)12-3-1-2-4-13(12)22-8-7-15(23)21-17(22)25/h1-6,9H,7-8,10H2,(H,20,24)(H,21,23,25)
• InChIKey: MKUGSSDPAMIGTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(6-chloropyridin-3-yl)methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• IUPAC Traditional name: N-[(6-chloropyridin-3-yl)methyl]-2-(2,4-dioxo-1,3-diazinan-1-yl)benzamide
• Synonyms: N-[(6-chloropyridin-3-yl)methyl]-2-(2,4-dioxotetrahydropyrimidin-1(2H)-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123713
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0737559
• LogD (pH = 7.4): 1.0736845
• Log P: 1.0737656
• Molar Refractivity: 92.7167 cm^3
• Polarizability: 34.75396 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.01
• LOG S: -2.68
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4