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

• ChemBase编号: 690944
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(O)(CCC1)CC
• Canonical SMILES: CCC1(O)CCCN(C1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C17H27N5O/c1-6-17(23)8-7-9-22(11-17)14-12-10-18-21(5)13(12)19-15(20-14)16(2,3)4/h10,23H,6-9,11H2,1-5H3
• InChIKey: GXCGJYIFUACUIU-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-ethylpiperidin-3-ol
• IUPAC传统名: 1-{6-tert-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-3-ethylpiperidin-3-ol
• 别名: 1-(6-tert-butyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-3-ethyl-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.402925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.342897
• LogD (pH = 7.4): 3.34296
• Log P: 3.3429608
• 摩尔折射率: 103.6406 cm^3
• 极化性: 35.158295 Å^3
• 极化表面积: 67.07 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: 1.05
• LOG S: -2.41
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3