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

• ChemBase编号: 697515
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCCOC(C)C)c(nn2C)C
• Canonical SMILES: CC(OCCCNc1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C18H24N6O/c1-12(2)25-11-7-10-20-17-15-13(3)23-24(4)18(15)22-16(21-17)14-8-5-6-9-19-14/h5-6,8-9,12H,7,10-11H2,1-4H3,(H,20,21,22)
• InChIKey: CLEVXGVLWUTWTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.818407
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4411814
• LogD (pH = 7.4): 2.4413152
• Log P: 2.4413168
• 摩尔折射率: 120.9633 cm^3
• 极化性: 37.980953 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: 1.48
• LOG S: -2.95
• 极化表面积: 77.75 Å^2
• 可自由旋转的化学键: 7