2-(2,4-dioxo-1,3-diazinan-1-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase ID: 673964
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: C1(=O)N(c2c(C(=O)NCc3ncc(nc3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C17H17N5O3/c1-11-8-19-12(9-18-11)10-20-16(24)13-4-2-3-5-14(13)22-7-6-15(23)21-17(22)25/h2-5,8-9H,6-7,10H2,1H3,(H,20,24)(H,21,23,25)
• InChIKey: XHFHBBMIXANHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7553027
• LogD (pH = 7.4): -0.7553678
• Log P: -0.7552865
• Molar Refractivity: 88.763 cm^3
• Polarizability: 33.67471 Å^3
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.24
• LOG S: -2.77
• Polar Surface Area: 104.29 Å^2
• Rotatable Bonds: 4