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

• ChemBase ID: 602273
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: C1(=O)N(c2c(C(=O)NCc3[nH]nc(c3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)NCc1[nH]nc(c1)C
• InChI: InChI=1S/C16H17N5O3/c1-10-8-11(20-19-10)9-17-15(23)12-4-2-3-5-13(12)21-7-6-14(22)18-16(21)24/h2-5,8H,6-7,9H2,1H3,(H,17,23)(H,19,20)(H,18,22,24)
• InChIKey: HMFYVPUBOAECRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.12362
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.17841066
• LogD (pH = 7.4): -0.17732446
• Log P: -0.17722845
• Molar Refractivity: 87.1639 cm^3
• Polarizability: 32.28157 Å^3
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.08
• LOG S: -2.96
• Polar Surface Area: 107.19 Å^2
• Rotatable Bonds: 4