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

• ChemBase ID: 863053
• Molecular Formular: C17H19N5O3
• Molecular Mass: 341.36446
• Monoisotopic Mass: 341.14878949
• SMILES: C1(=O)N(c2c(C(=O)N(CCc3c[nH]nc3)C)cccc2)CCC(=O)N1
• Canonical SMILES: O=C1CCN(C(=O)N1)c1ccccc1C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C17H19N5O3/c1-21(8-6-12-10-18-19-11-12)16(24)13-4-2-3-5-14(13)22-9-7-15(23)20-17(22)25/h2-5,10-11H,6-9H2,1H3,(H,18,19)(H,20,23,25)
• InChIKey: ZWXCSOFLWLDUBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.123719
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2835955
• LogD (pH = 7.4): 0.28365463
• Log P: 0.2837375
• Molar Refractivity: 92.3466 cm^3
• Polarizability: 34.189415 Å^3
• Polar Surface Area: 98.4 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: -0.55
• LOG S: -2.53
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 5