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

• ChemBase ID: 865734
• Molecular Formular: C14H19N5O3
• Molecular Mass: 305.33236
• Monoisotopic Mass: 305.14878949
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: O=C(Cc1c[nH]c(=O)[nH]c1=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H19N5O3/c1-14(2,3)10-5-9(18-19-10)7-15-11(20)4-8-6-16-13(22)17-12(8)21/h5-6H,4,7H2,1-3H3,(H,15,20)(H,18,19)(H2,16,17,21,22)
• InChIKey: ILPUHBKPOYHVHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673656
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.039707355
• LogD (pH = 7.4): -0.04140266
• Log P: -0.03911533
• Molar Refractivity: 79.7831 cm^3
• Polarizability: 30.05594 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.19
• LOG S: -2.9
• Polar Surface Area: 123.5 Å^2
• Rotatable Bonds: 5