N-(2-{1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}ethyl)acetamide

• ChemBase编号: 659780
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: c12c(nc(nc1N1CCC(CC1)CCNC(=O)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)c1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C20H25N7O/c1-14(28)22-9-5-15-6-10-27(11-7-15)20-17-13-23-26(2)19(17)24-18(25-20)16-4-3-8-21-12-16/h3-4,8,12-13,15H,5-7,9-11H2,1-2H3,(H,22,28)
• InChIKey: XIOHVNYYXCJRCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[1-methyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{1-[1-methyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-yl}ethyl)acetamide
• 别名: N-(2-{1-[1-methyl-6-(3-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.744878
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6527597
• LogD (pH = 7.4): 1.6719562
• Log P: 1.6722062
• 摩尔折射率: 130.2239 cm^3
• 极化性: 41.524105 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -3.44
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 5