N-methyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 551772
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c2c(nc(n1)c1ccncc1)n(nc2)C)N1CC(C(=O)NC)CCC1
• Canonical SMILES: CNC(=O)C1CCCN(C1)c1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C18H21N7O/c1-19-18(26)13-4-3-9-25(11-13)17-14-10-21-24(2)16(14)22-15(23-17)12-5-7-20-8-6-12/h5-8,10,13H,3-4,9,11H2,1-2H3,(H,19,26)
• InChIKey: KHQQMARTCGNZMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-methyl-1-[1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
• 别名: N-methyl-1-(1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.477129
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4305301
• LogD (pH = 7.4): 1.4325879
• Log P: 1.4326142
• 摩尔折射率: 120.8491 cm^3
• 极化性: 37.840794 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: -0.65
• LOG S: -2.83
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 3