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

• ChemBase编号: 362715
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12c(nc(nc1N1CCC(NC(=O)C)CC1)C(C)C)n(nc2)C
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C16H24N6O/c1-10(2)14-19-15-13(9-17-21(15)4)16(20-14)22-7-5-12(6-8-22)18-11(3)23/h9-10,12H,5-8H2,1-4H3,(H,18,23)
• InChIKey: JRXALSZUMVKHSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.28
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: -0.63

JChem

• 摩尔折射率: 101.2995 cm^3
• 极化性: 33.9159 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.526833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.396676
• LogD (pH = 7.4): 1.4716657
• Log P: 1.4727113