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

• ChemBase编号: 700928
• 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(CCC(=O)N)CCC1
• Canonical SMILES: NC(=O)CCC1CCCN(C1)c1nc(nc2c1cnn2C)C(C)(C)C
• InChI: InChI=1S/C18H28N6O/c1-18(2,3)17-21-15-13(10-20-23(15)4)16(22-17)24-9-5-6-12(11-24)7-8-14(19)25/h10,12H,5-9,11H2,1-4H3,(H2,19,25)
• InChIKey: DBLIDHRXSMAYBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.825437
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.901711
• LogD (pH = 7.4): 2.9017775
• Log P: 2.9017782
• 摩尔折射率: 110.2781 cm^3
• 极化性: 37.592983 Å^3
• 极化表面积: 89.93 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: 0.33
• LOG S: -3.3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5