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

• ChemBase编号: 833394
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCCc1nccc(n1)c1ccccc1)C
• InChI: InChI=1S/C20H24N6O/c1-4-26-15(3)19(14(2)25-26)24-20(27)22-13-11-18-21-12-10-17(23-18)16-8-6-5-7-9-16/h5-10,12H,4,11,13H2,1-3H3,(H2,22,24,27)
• InChIKey: BRVIUBSSSIKFTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.409732
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8180275
• LogD (pH = 7.4): 2.818715
• Log P: 2.8187654
• 摩尔折射率: 118.1388 cm^3
• 极化性: 40.876175 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 2.9
• LOG S: -4.33
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 6