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

• ChemBase编号: 452765
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12nc(nc(c1cnn2C)NCCCOC(C)C)c1ccncc1
• Canonical SMILES: CC(OCCCNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)24-10-4-7-19-16-14-11-20-23(3)17(14)22-15(21-16)13-5-8-18-9-6-13/h5-6,8-9,11-12H,4,7,10H2,1-3H3,(H,19,21,22)
• InChIKey: OWRYFTUQABJBDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[3-(propan-2-yloxy)propyl]-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(3-isopropoxypropyl)-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(3-isopropoxypropyl)-1-methyl-6-(4-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.167849
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8513709
• LogD (pH = 7.4): 1.8534492
• Log P: 1.8534758
• 摩尔折射率: 116.7438 cm^3
• 极化性: 36.20943 Å^3
• 极化表面积: 77.75 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: 0.84
• LOG S: -2.3
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7