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

• ChemBase编号: 743620
• 分子式: C17H28N6O2S
• 平均质量: 380.50822
• 单一同位素质量: 380.19944517
• SMILES: c12nc(nc(c1cnn2C)NC1CCN(CCS(=O)(=O)C)CC1)C(C)C
• Canonical SMILES: CC(c1nc(NC2CCN(CC2)CCS(=O)(=O)C)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H28N6O2S/c1-12(2)15-20-16(14-11-18-22(3)17(14)21-15)19-13-5-7-23(8-6-13)9-10-26(4,24)25/h11-13H,5-10H2,1-4H3,(H,19,20,21)
• InChIKey: SUSKWJWBOLSCRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.484974
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.71070135
• LogD (pH = 7.4): 0.44100082
• Log P: 0.5212078
• 摩尔折射率: 115.7576 cm^3
• 极化性: 40.26056 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.69
• LOG S: -1.55
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6