4-(1-phenyl-1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

• ChemBase编号: 477442
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(NC2CC(NC(C2)(C)C)(C)C)ncc1
• Canonical SMILES: CC1(C)CC(Nc2nccc(n2)c2cnn(c2)c2ccccc2)CC(N1)(C)C
• InChI: InChI=1S/C22H28N6/c1-21(2)12-17(13-22(3,4)27-21)25-20-23-11-10-19(26-20)16-14-24-28(15-16)18-8-6-5-7-9-18/h5-11,14-15,17,27H,12-13H2,1-4H3,(H,23,25,26)
• InChIKey: ONNWSKBCFIUONC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-phenyl-1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
• IUPAC传统名: 4-(1-phenylpyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine
• 别名: 4-(1-phenyl-1H-pyrazol-4-yl)-N-(2,2,6,6-tetramethylpiperidin-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.970799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12496612
• LogD (pH = 7.4): 0.59505284
• Log P: 3.3582554
• 摩尔折射率: 114.2584 cm^3
• 极化性: 45.14918 Å^3
• 极化表面积: 67.66 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: 4
• 质子供体: 2
• Log P: 4.54
• LOG S: -4.82
• 极化表面积: 67.66 Å^2
• 可自由旋转的化学键: 4