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

• ChemBase ID: 456114
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)NCc1cn(nc1)Cc1ccccc1)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)n(c1=O)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C18H19N5O3/c1-22-17(25)15(10-20-18(22)26)7-16(24)19-8-14-9-21-23(12-14)11-13-5-3-2-4-6-13/h2-6,9-10,12H,7-8,11H2,1H3,(H,19,24)(H,20,26)
• InChIKey: SIJGKFOURXDXJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
• IUPAC Traditional name: N-[(1-benzylpyrazol-4-yl)methyl]-2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamide
• Synonyms: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.559211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1817306
• LogD (pH = 7.4): 0.18150388
• Log P: 0.1818022
• Molar Refractivity: 106.337 cm^3
• Polarizability: 35.916504 Å^3
• Polar Surface Area: 96.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.42
• LOG S: -2.13
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 6