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

• ChemBase编号: 366758
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: c1(c2c(nc(n1)C(C)(C)C)n(nc2)C)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H28N6O/c1-12(25)19-9-13-7-6-8-24(11-13)16-14-10-20-23(5)15(14)21-17(22-16)18(2,3)4/h10,13H,6-9,11H2,1-5H3,(H,19,25)
• InChIKey: BNLJPESFLIPUOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.736687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5361602
• LogD (pH = 7.4): 2.5362267
• Log P: 2.5362275
• 摩尔折射率: 110.5197 cm^3
• 极化性: 37.592983 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.06
• LOG S: -3.07
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4