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

• ChemBase编号: 672206
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: c1(c2nc(cc(n2)C)NC)cn(nc1)CC(=O)Nc1nn(nc1)CC
• Canonical SMILES: CNc1cc(C)nc(n1)c1cnn(c1)CC(=O)Nc1cnn(n1)CC
• InChI: InChI=1S/C15H19N9O/c1-4-24-18-7-13(22-24)20-14(25)9-23-8-11(6-17-23)15-19-10(2)5-12(16-3)21-15/h5-8H,4,9H2,1-3H3,(H,16,19,21)(H,20,22,25)
• InChIKey: XRCYGLPFDNWTCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.826776
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6028227
• LogD (pH = 7.4): 0.93439305
• Log P: 0.94096553
• 摩尔折射率: 129.3916 cm^3
• 极化性: 34.424347 Å^3
• 极化表面积: 115.44 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: 6
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.65
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6