{1-[2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol

• ChemBase编号: 453808
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c12nc(nc(c1cnn2C)NCCN1C(CO)CCCC1)C(C)(C)C
• Canonical SMILES: OCC1CCCCN1CCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H30N6O/c1-18(2,3)17-21-15(14-11-20-23(4)16(14)22-17)19-8-10-24-9-6-5-7-13(24)12-25/h11,13,25H,5-10,12H2,1-4H3,(H,19,21,22)
• InChIKey: DKLJGPOQUMWCHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-({6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[2-({6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]piperidin-2-yl}methanol
• 别名: (1-{2-[(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-2-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.1125
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.47261843
• LogD (pH = 7.4): 1.3018616
• Log P: 2.4701264
• 摩尔折射率: 112.8637 cm^3
• 极化性: 38.52694 Å^3
• 极化表面积: 79.1 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.71
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 6