2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 603300
• 分子式: C15H18N8O2
• 平均质量: 342.35582
• 单一同位素质量: 342.15527186
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c2nc(nc(c2)OC)N)c1
• Canonical SMILES: COc1nc(N)nc(c1)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C15H18N8O2/c1-9-4-12(22(2)21-9)19-13(24)8-23-7-10(6-17-23)11-5-14(25-3)20-15(16)18-11/h4-7H,8H2,1-3H3,(H,19,24)(H2,16,18,20)
• InChIKey: VCPOYFBJGWAECH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)pyrazol-1-yl]-N-(2,5-dimethylpyrazol-3-yl)acetamide
• 别名: 2-[4-(2-amino-6-methoxypyrimidin-4-yl)-1H-pyrazol-1-yl]-N-(1,3-dimethyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.066641
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.34793591
• LogD (pH = 7.4): 0.35799348
• Log P: 0.358124
• 摩尔折射率: 114.9231 cm^3
• 极化性: 34.80907 Å^3
• 极化表面积: 125.77 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: 6
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.37
• 极化表面积: 125.77 Å^2
• 可自由旋转的化学键: 5