N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 463437
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: c12nc(nc(c1cnn2C)NCC1CN(S(=O)(=O)C)CCC1)C(C)C
• Canonical SMILES: CC(c1nc(NCC2CCCN(C2)S(=O)(=O)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C16H26N6O2S/c1-11(2)14-19-15(13-9-18-21(3)16(13)20-14)17-8-12-6-5-7-22(10-12)25(4,23)24/h9,11-12H,5-8,10H2,1-4H3,(H,17,19,20)
• InChIKey: JNKCBUUQGWAABB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-N-[(1-methanesulfonylpiperidin-3-yl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.256538
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1647161
• LogD (pH = 7.4): 1.164862
• Log P: 1.164864
• 摩尔折射率: 110.2816 cm^3
• 极化性: 38.044655 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.41
• LOG S: -3.08
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 4