5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 667844
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: C(=O)(c1c(nc(nc1)c1cnccc1)C)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1C)c1cccnc1
• InChI: InChI=1S/C21H24N6O/c1-3-15-11-24-26-19(15)17-7-5-9-27(13-17)21(28)18-12-23-20(25-14(18)2)16-6-4-8-22-10-16/h4,6,8,10-12,17H,3,5,7,9,13H2,1-2H3,(H,24,26)
• InChIKey: IDZGZKBDVVENKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 5-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-4-methyl-2-(pyridin-3-yl)pyrimidine
• 别名: 5-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-4-methyl-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9409746
• LogD (pH = 7.4): 1.9493141
• Log P: 1.9494216
• 摩尔折射率: 119.4107 cm^3
• 极化性: 41.006226 Å^3
• 极化表面积: 87.66 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.29
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 4