1-[3-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidin-3-ol

• ChemBase编号: 547158
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c12c(c(nc(n1)CCC)NCCCN1CC(O)CCC1)cnn2C
• Canonical SMILES: CCCc1nc(NCCCN2CCCC(C2)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H28N6O/c1-3-6-15-20-16(14-11-19-22(2)17(14)21-15)18-8-5-10-23-9-4-7-13(24)12-23/h11,13,24H,3-10,12H2,1-2H3,(H,18,20,21)
• InChIKey: MBMKSYAEIPPIHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidin-3-ol
• IUPAC传统名: 1-[3-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidin-3-ol
• 别名: 1-{3-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl}-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.886497
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.7919623
• LogD (pH = 7.4): -0.10158946
• Log P: 1.4166061
• 摩尔折射率: 108.6536 cm^3
• 极化性: 36.686844 Å^3
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.36
• LOG S: -1.78
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7