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

• ChemBase ID: 604543
• Molecular Formular: C16H23N5O3
• Molecular Mass: 333.38552
• Monoisotopic Mass: 333.18008962
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)Nc1n(nc(c1)C)C(CC)CC)C
• Canonical SMILES: CCC(n1nc(cc1NC(=O)Cc1c[nH]c(=O)n(c1=O)C)C)CC
• InChI: InChI=1S/C16H23N5O3/c1-5-12(6-2)21-13(7-10(3)19-21)18-14(22)8-11-9-17-16(24)20(4)15(11)23/h7,9,12H,5-6,8H2,1-4H3,(H,17,24)(H,18,22)
• InChIKey: IXXJBJIEQAPELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.535896
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.78890955
• LogD (pH = 7.4): 0.7891918
• Log P: 0.78951335
• Molar Refractivity: 100.7304 cm^3
• Polarizability: 33.63104 Å^3
• Polar Surface Area: 96.33 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2
• Log P: 1.03
• LOG S: -2.51
• Polar Surface Area: 101.78 Å^2