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

• ChemBase ID: 518826
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NC(Cn1cncc1)c1ccccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C18H19N5O3/c1-13-9-23(18(26)21-17(13)25)11-16(24)20-15(10-22-8-7-19-12-22)14-5-3-2-4-6-14/h2-9,12,15H,10-11H2,1H3,(H,20,24)(H,21,25,26)
• InChIKey: XNUAKDRDSAENAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)acetamide
• IUPAC Traditional name: N-[2-(imidazol-1-yl)-1-phenylethyl]-2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)acetamide
• Synonyms: N-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001318
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18134591
• LogD (pH = 7.4): 0.28199834
• Log P: 0.34981942
• Molar Refractivity: 94.2499 cm^3
• Polarizability: 36.001743 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: 0.01
• LOG S: -3.1
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 6