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

• ChemBase编号: 573556
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12nc(nc(c1cnn2C)NCc1c(nccc1)OCC)C(C)C
• Canonical SMILES: CCOc1ncccc1CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H22N6O/c1-5-24-17-12(7-6-8-18-17)9-19-15-13-10-20-23(4)16(13)22-14(21-15)11(2)3/h6-8,10-11H,5,9H2,1-4H3,(H,19,21,22)
• InChIKey: HPZAECHVPOLEBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.478436
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9866629
• LogD (pH = 7.4): 2.987406
• Log P: 2.9874156
• 摩尔折射率: 106.2201 cm^3
• 极化性: 35.43362 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.6
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6