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

• ChemBase ID: 837895
• Molecular Formular: C15H21N5O4
• Molecular Mass: 335.35834
• Monoisotopic Mass: 335.15935418
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)N(Cc1cn(nc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)Cn1cc(C)c(=O)[nH]c1=O)Cc1cnn(c1)C
• InChI: InChI=1S/C15H21N5O4/c1-11-7-20(15(23)17-14(11)22)10-13(21)19(4-5-24-3)9-12-6-16-18(2)8-12/h6-8H,4-5,9-10H2,1-3H3,(H,17,22,23)
• InChIKey: SWYUGXKGQGXZAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.001405
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0124078
• LogD (pH = 7.4): -1.0133886
• Log P: -1.012314
• Molar Refractivity: 97.4828 cm^3
• Polarizability: 32.622562 Å^3
• Polar Surface Area: 96.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.62
• LOG S: -2.42
• Polar Surface Area: 102.22 Å^2
• Rotatable Bonds: 7