1-{4-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 550342
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c12c(c(nc(n2)C)NCC2CCN(C(=O)C)CC2)c(nn1C)C
• Canonical SMILES: Cc1nc(NCC2CCN(CC2)C(=O)C)c2c(n1)n(C)nc2C
• InChI: InChI=1S/C16H24N6O/c1-10-14-15(18-11(2)19-16(14)21(4)20-10)17-9-13-5-7-22(8-6-13)12(3)23/h13H,5-9H2,1-4H3,(H,17,18,19)
• InChIKey: KZUQGACDMRUCQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}ethanone
• 别名: N-[(1-acetyl-4-piperidinyl)methyl]-1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.283758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5055754
• LogD (pH = 7.4): 0.50588363
• Log P: 0.50588757
• 摩尔折射率: 102.1695 cm^3
• 极化性: 33.837917 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3