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

• ChemBase编号: 584563
• 分子式: C14H17N9O
• 平均质量: 327.34448
• 单一同位素质量: 327.15560621
• SMILES: c1(c2nc(cc(n2)C)NC)cn(nc1)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: CNc1cc(C)nc(n1)c1cnn(c1)CC(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C14H17N9O/c1-9-4-11(15-2)20-14(18-9)10-5-17-23(7-10)8-13(24)19-12-6-16-22(3)21-12/h4-7H,8H2,1-3H3,(H,15,18,20)(H,19,21,24)
• InChIKey: DFFBYGZZSJFEMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.8277235
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.2530164
• LogD (pH = 7.4): 0.58460903
• Log P: 0.59118146
• 摩尔折射率: 124.643 cm^3
• 极化性: 32.592968 Å^3
• 极化表面积: 115.44 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: 0.6
• LOG S: -2.1
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 5