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

• ChemBase编号: 593879
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: c12nc(nc(c1cnn2C)NCCCN1CC(CO)CCC1)C(C)(C)C
• Canonical SMILES: OCC1CCCN(C1)CCCNc1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H32N6O/c1-19(2,3)18-22-16(15-11-21-24(4)17(15)23-18)20-8-6-10-25-9-5-7-14(12-25)13-26/h11,14,26H,5-10,12-13H2,1-4H3,(H,20,22,23)
• InChIKey: UUVUVACJSVLASE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.431421
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1791887
• LogD (pH = 7.4): 0.38429385
• Log P: 2.1940565
• 摩尔折射率: 118.0681 cm^3
• 极化性: 40.368057 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: 1.76
• LOG S: -2.32
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7