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

• ChemBase编号: 795046
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: c1(nn(c2c1cccc2)CC)NC(=O)Cn1ncc(c2nc(cc(n2)C)NC)c1
• Canonical SMILES: CNc1cc(C)nc(n1)c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)CC
• InChI: InChI=1S/C20H22N8O/c1-4-28-16-8-6-5-7-15(16)20(26-28)25-18(29)12-27-11-14(10-22-27)19-23-13(2)9-17(21-3)24-19/h5-11H,4,12H2,1-3H3,(H,21,23,24)(H,25,26,29)
• InChIKey: OJFPVBAWSDCHLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.127942
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.215171
• LogD (pH = 7.4): 2.546534
• Log P: 2.5530243
• 摩尔折射率: 146.7907 cm^3
• 极化性: 42.76324 Å^3
• 极化表面积: 102.55 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: 5
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.45
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 6