N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 499135
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2nc(nc(c2)C)NC)c1
• Canonical SMILES: CNc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C16H20N8O/c1-10-5-13(20-16(17-3)19-10)12-7-18-24(8-12)9-15(25)21-14-6-11(2)22-23(14)4/h5-8H,9H2,1-4H3,(H,21,25)(H,17,19,20)
• InChIKey: ZJDJZIJWDPTXHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067026
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.33975583
• LogD (pH = 7.4): 0.35422367
• Log P: 0.35441196
• 摩尔折射率: 118.2313 cm^3
• 极化性: 35.864563 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 1.17
• LOG S: -2.68
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5