1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methylpiperidin-3-ol

• ChemBase编号: 504583
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(O)(CCC1)C
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCCC(C1)(C)O)C(C)(C)C
• InChI: InChI=1S/C16H25N5O/c1-15(2,3)14-18-12-11(9-17-20(12)5)13(19-14)21-8-6-7-16(4,22)10-21/h9,22H,6-8,10H2,1-5H3
• InChIKey: WUDHIJMPWSZLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-3-methylpiperidin-3-ol
• IUPAC传统名: 1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-methylpiperidin-3-ol
• 别名: 1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-methyl-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.670526
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8496878
• LogD (pH = 7.4): 2.849751
• Log P: 2.849752
• 摩尔折射率: 99.1166 cm^3
• 极化性: 33.318012 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.86
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 2