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

• ChemBase ID: 556741
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1cn(nc1)Cc1ccccc1
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-21-11-14(16(24)20-17(21)25)15(23)18-7-13-8-19-22(10-13)9-12-5-3-2-4-6-12/h2-6,8,10-11H,7,9H2,1H3,(H,18,23)(H,20,24,25)
• InChIKey: XEMMRWQMSHXDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.977022
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2489569
• LogD (pH = 7.4): 0.23794617
• Log P: 0.2491679
• Molar Refractivity: 101.7878 cm^3
• Polarizability: 34.08356 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: -0.86
• LOG S: -2.25
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 5