3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

• ChemBase ID: 345649
• Molecular Formular: C15H23N7O2
• Molecular Mass: 333.38882
• Monoisotopic Mass: 333.19132301
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCCNc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)NCCNc1nc(C)cc(=O)[nH]1)C
• InChI: InChI=1S/C15H23N7O2/c1-5-11-10(3)13(22(4)21-11)20-15(24)17-7-6-16-14-18-9(2)8-12(23)19-14/h8H,5-7H2,1-4H3,(H2,17,20,24)(H2,16,18,19,23)
• InChIKey: UXMXPMGQOHTAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea
• IUPAC Traditional name: 3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• Synonyms: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101944
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.46446875
• LogD (pH = 7.4): 0.4783804
• Log P: 0.48625952
• Molar Refractivity: 103.6839 cm^3
• Polarizability: 33.50825 Å^3
• Polar Surface Area: 112.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.76
• LOG S: -2.28
• Polar Surface Area: 116.73 Å^2
• Rotatable Bonds: 6