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

• ChemBase编号: 473198
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c12c(nc(nc1N1CCC(NC(=O)C)CC1)c1ccncc1)n(nc2)C
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-12(26)21-14-5-9-25(10-6-14)18-15-11-20-24(2)17(15)22-16(23-18)13-3-7-19-8-4-13/h3-4,7-8,11,14H,5-6,9-10H2,1-2H3,(H,21,26)
• InChIKey: RXLZYAWTFGRFNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.361933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8736829
• LogD (pH = 7.4): 0.8963561
• Log P: 0.89665234
• 摩尔折射率: 120.7279 cm^3
• 极化性: 37.840797 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.48
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3