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

• ChemBase编号: 728246
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12nc(nc(c1cnn2C)NCCCOc1cnccc1)C(C)C
• Canonical SMILES: CC(c1nc(NCCCOc2cccnc2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)15-21-16(14-11-20-23(3)17(14)22-15)19-8-5-9-24-13-6-4-7-18-10-13/h4,6-7,10-12H,5,8-9H2,1-3H3,(H,19,21,22)
• InChIKey: RKDCBSYFBPOXKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.397009
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0826488
• LogD (pH = 7.4): 2.1522171
• Log P: 2.1531985
• 摩尔折射率: 105.4998 cm^3
• 极化性: 35.435116 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: 2.25
• LOG S: -3.5
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7