2-[4-(2-aminopyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 858657
• 分子式: C19H18N8O
• 平均质量: 374.39922
• 单一同位素质量: 374.16035724
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)Cn1ncc(c1)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1cnn(c1)CC(=O)Nc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C19H18N8O/c1-13-9-17(27(25-13)15-5-3-2-4-6-15)24-18(28)12-26-11-14(10-22-26)16-7-8-21-19(20)23-16/h2-11H,12H2,1H3,(H,24,28)(H2,20,21,23)
• InChIKey: PBDQDFVOSAQSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.752627
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.5752486
• LogD (pH = 7.4): 1.5792432
• Log P: 1.5792961
• 摩尔折射率: 117.6047 cm^3
• 极化性: 40.755524 Å^3
• 极化表面积: 116.54 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: 1.78
• LOG S: -3.45
• 极化表面积: 116.54 Å^2
• 可自由旋转的化学键: 5