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

• ChemBase编号: 662319
• 分子式: C19H30N6O
• 平均质量: 358.4811
• 单一同位素质量: 358.24810961
• SMILES: c12c(nc(nc1N1CCC(CC1)CCNC(=O)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C19H30N6O/c1-13(26)20-9-6-14-7-10-25(11-8-14)17-15-12-21-24(5)16(15)22-18(23-17)19(2,3)4/h12,14H,6-11H2,1-5H3,(H,20,26)
• InChIKey: NYPPWBRSGHPJJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.3840685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7854848
• LogD (pH = 7.4): 2.8374743
• Log P: 2.8381793
• 摩尔折射率: 115.2965 cm^3
• 极化性: 39.43269 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.16
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5