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

• ChemBase编号: 537215
• 分子式: C15H19N9O
• 平均质量: 341.37106
• 单一同位素质量: 341.17125627
• SMILES: c1(nnn(c1)CC)NC(=O)Cn1ncc(c2nc(nc(c2)C)NC)c1
• Canonical SMILES: CNc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1nnn(c1)CC
• InChI: InChI=1S/C15H19N9O/c1-4-23-8-13(21-22-23)20-14(25)9-24-7-11(6-17-24)12-5-10(2)18-15(16-3)19-12/h5-8H,4,9H2,1-3H3,(H,20,25)(H,16,18,19)
• InChIKey: PEDPXIJDSALLHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.843522
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.69015443
• LogD (pH = 7.4): 0.7038129
• Log P: 0.7041404
• 摩尔折射率: 117.8056 cm^3
• 极化性: 35.09006 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: 0.64
• LOG S: -2.24
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 6