2-[4-(2-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide

• ChemBase编号: 675847
• 分子式: C20H21N7O2
• 平均质量: 391.42644
• 单一同位素质量: 391.17567295
• SMILES: c12c(c(nn1C)NC(=O)Cn1ncc(c1)c1c(nccc1)OC)c(cc(n2)C)C
• Canonical SMILES: COc1ncccc1c1cnn(c1)CC(=O)Nc1nn(c2c1c(C)cc(n2)C)C
• InChI: InChI=1S/C20H21N7O2/c1-12-8-13(2)23-19-17(12)18(25-26(19)3)24-16(28)11-27-10-14(9-22-27)15-6-5-7-21-20(15)29-4/h5-10H,11H2,1-4H3,(H,24,25,28)
• InChIKey: GWRXWLBSNIBHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-{1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl}acetamide
• IUPAC传统名: 2-[4-(2-methoxypyridin-3-yl)pyrazol-1-yl]-N-{1,4,6-trimethylpyrazolo[3,4-b]pyridin-3-yl}acetamide
• 别名: 2-[4-(2-methoxypyridin-3-yl)-1H-pyrazol-1-yl]-N-(1,4,6-trimethyl-1H-pyrazolo[3,4-b]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.093895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0149937
• LogD (pH = 7.4): 2.015417
• Log P: 2.015507
• 摩尔折射率: 132.0523 cm^3
• 极化性: 42.234154 Å^3
• 极化表面积: 99.75 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: 1
• Log P: 2.47
• LOG S: -4.16
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5