4-[(dimethylamino)methyl]-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol

• ChemBase编号: 698891
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c12c(nc(nc1N1CCC(CC1)(CN(C)C)O)C(C)C)n(nc2)C
• Canonical SMILES: CN(CC1(O)CCN(CC1)c1nc(nc2c1cnn2C)C(C)C)C
• InChI: InChI=1S/C17H28N6O/c1-12(2)14-19-15-13(10-18-22(15)5)16(20-14)23-8-6-17(24,7-9-23)11-21(3)4/h10,12,24H,6-9,11H2,1-5H3
• InChIKey: YPOYZONWAVEGTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[1-methyl-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidin-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-{6-isopropyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}piperidin-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-(6-isopropyl-1-methyl-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): -2.0401158
• LogD (pH = 7.4): -0.55034554
• Log P: 1.5084329
• 摩尔折射率: 108.1069 cm^3
• 极化性: 36.686386 Å^3
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.15
• LOG S: -1.8
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4