5-({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)-1-methylpiperidin-2-one

• ChemBase编号: 768229
• 分子式: C19H19FN6O
• 平均质量: 366.3921632
• 单一同位素质量: 366.16043748
• SMILES: c1(cn(nc1)c1ccc(cc1)F)c1nc(ncc1)NC1CN(C(=O)CC1)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)c1ccnc(n1)NC1CCC(=O)N(C1)C
• InChI: InChI=1S/C19H19FN6O/c1-25-12-15(4-7-18(25)27)23-19-21-9-8-17(24-19)13-10-22-26(11-13)16-5-2-14(20)3-6-16/h2-3,5-6,8-11,15H,4,7,12H2,1H3,(H,21,23,24)
• InChIKey: PXGBIRYUFXRDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}amino)-1-methylpiperidin-2-one
• IUPAC传统名: 5-({4-[1-(4-fluorophenyl)pyrazol-4-yl]pyrimidin-2-yl}amino)-1-methylpiperidin-2-one
• 别名: 5-({4-[1-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}amino)-1-methyl-2-piperidinone

理论计算性质

JChem

• Acid pKa: 14.52903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9931172
• LogD (pH = 7.4): 1.9951782
• Log P: 1.9952047
• 摩尔折射率: 101.0602 cm^3
• 极化性: 38.892296 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.27
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4