1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(dimethylamino)methyl]piperidin-4-ol

• ChemBase编号: 506164
• 分子式: C15H24N6O
• 平均质量: 304.39066
• 单一同位素质量: 304.20115942
• SMILES: c12c(n(nc1C)C)ncnc2N1CCC(CC1)(CN(C)C)O
• Canonical SMILES: CN(CC1(O)CCN(CC1)c1ncnc2c1c(C)nn2C)C
• InChI: InChI=1S/C15H24N6O/c1-11-12-13(20(4)18-11)16-10-17-14(12)21-7-5-15(22,6-8-21)9-19(2)3/h10,22H,5-9H2,1-4H3
• InChIKey: XAQDQCHUOJNJGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-4-[(dimethylamino)methyl]piperidin-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.329759
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.189648
• LogD (pH = 7.4): -2.1228514
• Log P: -0.041720163
• 摩尔折射率: 98.8726 cm^3
• 极化性: 33.006493 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.14
• LOG S: -1.6
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 3