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

• ChemBase编号: 760585
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c12nc(nc(c1cnn2C)NCC(Oc1cnccc1)C)C(C)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C17H22N6O/c1-11(2)15-21-16(14-10-20-23(4)17(14)22-15)19-8-12(3)24-13-6-5-7-18-9-13/h5-7,9-12H,8H2,1-4H3,(H,19,21,22)
• InChIKey: FSEGZYNDBWKXGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.723131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.422148
• LogD (pH = 7.4): 2.4896877
• Log P: 2.4906375
• 摩尔折射率: 105.0532 cm^3
• 极化性: 35.43489 Å^3
• 极化表面积: 77.75 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: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.46
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 6