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

• ChemBase编号: 619258
• 分子式: C20H21N7O
• 平均质量: 375.42704
• 单一同位素质量: 375.18075833
• SMILES: c12c(c(nc(n1)c1ncccc1)NCC(Oc1cnccc1)C)c(nn2C)C
• Canonical SMILES: CC(Oc1cccnc1)CNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C20H21N7O/c1-13(28-15-7-6-9-21-12-15)11-23-19-17-14(2)26-27(3)20(17)25-18(24-19)16-8-4-5-10-22-16/h4-10,12-13H,11H2,1-3H3,(H,23,24,25)
• InChIKey: HCYQBKNYKDFPRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.29
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.4339359
• LogD (pH = 7.4): 2.5014699
• Log P: 2.5024195
• 摩尔折射率: 128.7011 cm^3
• 极化性: 41.137543 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
• Acid pKa: 17.217894
• 质子受体: 7