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

• ChemBase编号: 502257
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12nc(nc(c1cnn2C)NCCCOc1cnccc1)c1ccncc1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCCOc1cccnc1)c1ccncc1
• InChI: InChI=1S/C19H19N7O/c1-26-19-16(13-23-26)18(24-17(25-19)14-5-9-20-10-6-14)22-8-3-11-27-15-4-2-7-21-12-15/h2,4-7,9-10,12-13H,3,8,11H2,1H3,(H,22,24,25)
• InChIKey: KFWBLIGWNVQRQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.166594
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.504633
• LogD (pH = 7.4): 1.5761335
• Log P: 1.5771394
• 摩尔折射率: 124.9282 cm^3
• 极化性: 39.366478 Å^3
• 极化表面积: 90.64 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -3.52
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 7