1-methyl-N-{3-[(1-methylpiperidin-4-yl)oxy]propyl}-6-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 544635
• 分子式: C18H30N6O
• 平均质量: 346.4704
• 单一同位素质量: 346.24810961
• SMILES: c12nc(nc(c1cnn2C)NCCCOC1CCN(CC1)C)C(C)C
• Canonical SMILES: CN1CCC(CC1)OCCCNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H30N6O/c1-13(2)16-21-17(15-12-20-24(4)18(15)22-16)19-8-5-11-25-14-6-9-23(3)10-7-14/h12-14H,5-11H2,1-4H3,(H,19,21,22)
• InChIKey: YTCOLMBVIRCPPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.398287
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5594952
• LogD (pH = 7.4): 0.09880167
• Log P: 1.7034193
• 摩尔折射率: 113.5991 cm^3
• 极化性: 38.59967 Å^3
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.26
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 7