1,3-dimethyl-N-{2-[1-(2-methylpropyl)piperidin-2-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 692067
• 分子式: C18H30N6
• 平均质量: 330.471
• 单一同位素质量: 330.25319499
• SMILES: n1n(c2c(c1C)c(ncn2)NCCC1N(CC(C)C)CCCC1)C
• Canonical SMILES: CC(CN1CCCCC1CCNc1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C18H30N6/c1-13(2)11-24-10-6-5-7-15(24)8-9-19-17-16-14(3)22-23(4)18(16)21-12-20-17/h12-13,15H,5-11H2,1-4H3,(H,19,20,21)
• InChIKey: BEKHPIIBRCHCRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-{2-[1-(2-methylpropyl)piperidin-2-yl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1,3-dimethyl-N-{2-[1-(2-methylpropyl)piperidin-2-yl]ethyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1-isobutyl-2-piperidinyl)ethyl]-1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.09015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8946425
• LogD (pH = 7.4): -0.4727409
• Log P: 2.2955818
• 摩尔折射率: 111.4457 cm^3
• 极化性: 37.909542 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: 3.37
• LOG S: -3.48
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6