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

• ChemBase编号: 669869
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: c12nc(nc(c1cnn2C)NCC(Oc1cnccc1)C)c1ccncc1
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C19H19N7O/c1-13(27-15-4-3-7-21-11-15)10-22-18-16-12-23-26(2)19(16)25-17(24-18)14-5-8-20-9-6-14/h3-9,11-13H,10H2,1-2H3,(H,22,24,25)
• InChIKey: NTERRONYAGCUTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.521982
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8441275
• LogD (pH = 7.4): 1.9136039
• Log P: 1.9145784
• 摩尔折射率: 124.4816 cm^3
• 极化性: 39.36626 Å^3
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.64
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6