1-methyl-2,4-dioxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 635674
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-21-11-14(16(24)20-17(21)25)15(23)18-8-7-12-9-19-22(10-12)13-5-3-2-4-6-13/h2-6,9-11H,7-8H2,1H3,(H,18,23)(H,20,24,25)
• InChIKey: UTQKZYLXLQJPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2,4-dioxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: 1-methyl-2,4-dioxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-3H-pyrimidine-5-carboxamide
• Synonyms: 1-methyl-2,4-dioxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.977119
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.47113153
• LogD (pH = 7.4): 0.46009552
• Log P: 0.47131443
• Molar Refractivity: 91.3885 cm^3
• Polarizability: 34.81695 Å^3
• Polar Surface Area: 96.33 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: -0.42
• LOG S: -2.63
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 5