N-{1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

• ChemBase编号: 625341
• 分子式: C22H26N6O
• 平均质量: 390.48144
• 单一同位素质量: 390.21680948
• SMILES: c1(n(ncc1)C1CCN(c2nc(ncc2C)C)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)c1nc(C)ncc1C)Cc1ccccc1
• InChI: InChI=1S/C22H26N6O/c1-16-15-23-17(2)25-22(16)27-12-9-19(10-13-27)28-20(8-11-24-28)26-21(29)14-18-6-4-3-5-7-18/h3-8,11,15,19H,9-10,12-14H2,1-2H3,(H,26,29)
• InChIKey: AWGOMMPRZYUEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: N-{2-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: N-{1-[1-(2,5-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.409965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4759192
• LogD (pH = 7.4): 3.14334
• Log P: 3.165265
• 摩尔折射率: 126.3926 cm^3
• 极化性: 42.48062 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.98
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5