2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 458526
• 分子式: C20H20N8O
• 平均质量: 388.4258
• 单一同位素质量: 388.1760073
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c2nc(nc(c2)C)NC)c1
• Canonical SMILES: CNc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H20N8O/c1-14-10-17(25-20(21-2)24-14)15-11-23-27(12-15)13-19(29)26-18-8-9-22-28(18)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,26,29)(H,21,24,25)
• InChIKey: NPUPMDNXCALKOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-(2-phenylpyrazol-3-yl)acetamide
• 别名: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.75965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8669826
• LogD (pH = 7.4): 1.8808191
• Log P: 1.8810003
• 摩尔折射率: 123.0981 cm^3
• 极化性: 42.59906 Å^3
• 极化表面积: 102.55 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: 2
• Log P: 2.84
• LOG S: -4.46
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6