1-methyl-N-[2-(piperidin-1-yl)butyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 693180
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: c12nc(nc(c1cnn2C)NCC(N1CCCCC1)CC)C(C)C
• Canonical SMILES: CCC(N1CCCCC1)CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H30N6/c1-5-14(24-9-7-6-8-10-24)11-19-17-15-12-20-23(4)18(15)22-16(21-17)13(2)3/h12-14H,5-11H2,1-4H3,(H,19,21,22)
• InChIKey: PWKSYJXEGDFHHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[2-(piperidin-1-yl)butyl]-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-isopropyl-1-methyl-N-[2-(piperidin-1-yl)butyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-isopropyl-1-methyl-N-[2-(1-piperidinyl)butyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.444271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.015278613
• LogD (pH = 7.4): 1.5470508
• Log P: 3.4151502
• 摩尔折射率: 111.343 cm^3
• 极化性: 37.910168 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -3.31
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6