1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)urea

• ChemBase编号: 749842
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCCc1nc(cc(n1)C)C
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCCc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C16H24N6O/c1-6-13-12(4)21-22(5)15(13)20-16(23)17-8-7-14-18-10(2)9-11(3)19-14/h9H,6-8H2,1-5H3,(H2,17,20,23)
• InChIKey: HEJVPXCRTQKKET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-(4-ethyl-2,5-dimethylpyrazol-3-yl)urea
• 别名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-N'-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.868553
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5636145
• LogD (pH = 7.4): 1.5648509
• Log P: 1.5648669
• 摩尔折射率: 101.5548 cm^3
• 极化性: 33.473087 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.33
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5