N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 448186
• Molecular Formular: C14H19N5O2S
• Molecular Mass: 321.39796
• Monoisotopic Mass: 321.12594587
• SMILES: c1(c(=O)[nH]c(nc1)SC)C(=O)Nc1n(ncc1)C(C(C)C)C
• Canonical SMILES: CSc1ncc(c(=O)[nH]1)C(=O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C14H19N5O2S/c1-8(2)9(3)19-11(5-6-16-19)17-12(20)10-7-15-14(22-4)18-13(10)21/h5-9H,1-4H3,(H,17,20)(H,15,18,21)
• InChIKey: IBHKEVXQJXMVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-2-(methylsulfanyl)-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-2-(methylsulfanyl)-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-2-(methylthio)-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.4487705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.063909
• LogD (pH = 7.4): 2.0316358
• Log P: 2.064411
• Molar Refractivity: 97.9403 cm^3
• Polarizability: 32.611687 Å^3
• Polar Surface Area: 88.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.17
• LOG S: -2.54
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5