1-ethyl-4-({4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)pyrrolidin-2-one

• ChemBase编号: 715183
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(ncc(c1)c1nc(NC2CC(=O)N(C2)CC)ncc1)c1c(OC)cccc1
• Canonical SMILES: CCN1CC(CC1=O)Nc1nccc(n1)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C20H22N6O2/c1-3-25-13-15(10-19(25)27)23-20-21-9-8-16(24-20)14-11-22-26(12-14)17-6-4-5-7-18(17)28-2/h4-9,11-12,15H,3,10,13H2,1-2H3,(H,21,23,24)
• InChIKey: OHFZGVJFBSOQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)pyrrolidin-2-one
• IUPAC传统名: 1-ethyl-4-({4-[1-(2-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)pyrrolidin-2-one
• 别名: 1-ethyl-4-({4-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.230455
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7609171
• LogD (pH = 7.4): 1.7629521
• Log P: 1.7629782
• 摩尔折射率: 107.3006 cm^3
• 极化性: 41.762806 Å^3
• 极化表面积: 85.17 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: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.0
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6