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编号: 345649
• 分子式: C15H23N7O2
• 平均质量: 333.38882
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-{2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl}urea
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N'-{2-[(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)amino]ethyl}urea

理论计算性质

JChem

• Acid pKa: 9.101944
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.46446875
• LogD (pH = 7.4): 0.4783804
• Log P: 0.48625952
• 摩尔折射率: 103.6839 cm^3
• 极化性: 33.50825 Å^3
• 极化表面积: 112.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 0.76
• LOG S: -2.28
• 极化表面积: 116.73 Å^2
• 可自由旋转的化学键: 6