3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}urea

• ChemBase编号: 774609
• 分子式: C16H19N7OS
• 平均质量: 357.43336
• 单一同位素质量: 357.13717926
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCc1nc(sc1)c1ncccn1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C16H19N7OS/c1-4-23-11(3)13(10(2)22-23)21-16(24)19-8-12-9-25-15(20-12)14-17-6-5-7-18-14/h5-7,9H,4,8H2,1-3H3,(H2,19,21,24)
• InChIKey: PSKKHTKBTFWVAY-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-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}urea
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}urea
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 11.38608
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6058607
• LogD (pH = 7.4): 1.6064972
• Log P: 1.606549
• 摩尔折射率: 129.2272 cm^3
• 极化性: 35.559307 Å^3
• 极化表面积: 97.62 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.14
• 极化表面积: 97.62 Å^2
• 可自由旋转的化学键: 5