N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide

• ChemBase ID: 562325
• Molecular Formular: C13H17N5O2S
• Molecular Mass: 307.37138
• Monoisotopic Mass: 307.11029581
• SMILES: [nH]1c(nc(cc1=O)C)SCC(=O)NCCc1n(ncc1)C
• Canonical SMILES: O=C(CSc1nc(C)cc(=O)[nH]1)NCCc1ccnn1C
• InChI: InChI=1S/C13H17N5O2S/c1-9-7-11(19)17-13(16-9)21-8-12(20)14-5-3-10-4-6-15-18(10)2/h4,6-7H,3,5,8H2,1-2H3,(H,14,20)(H,16,17,19)
• InChIKey: MAJMYPBTVVDTRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[2-(2-methylpyrazol-3-yl)ethyl]acetamide
• Synonyms: 2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)thio]-N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.703132
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.2177736
• LogD (pH = 7.4): -0.23604722
• Log P: -0.2174137
• Molar Refractivity: 94.2981 cm^3
• Polarizability: 30.790552 Å^3
• Polar Surface Area: 88.38 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: -0.15
• LOG S: -2.62
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6