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

• ChemBase ID: 772844
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC(c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-13-16(19(26)22-14(2)21-13)11-18(25)23-17(12-24-10-6-9-20-24)15-7-4-3-5-8-15/h3-10,17H,11-12H2,1-2H3,(H,23,25)(H,21,22,26)
• InChIKey: LCBQQPKYARLQAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-phenyl-2-(pyrazol-1-yl)ethyl]acetamide
• Synonyms: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.217168
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6432047
• LogD (pH = 7.4): 0.6376063
• Log P: 0.6434207
• Molar Refractivity: 109.7864 cm^3
• Polarizability: 37.32433 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: 1.28
• LOG S: -2.85
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6