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

• ChemBase编号: 666984
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(Cc1cnccc1)C)c(nn2C)C
• Canonical SMILES: CC(Nc1nc(nc2c1c(C)nn2C)c1ccccn1)Cc1cccnc1
• InChI: InChI=1S/C20H21N7/c1-13(11-15-7-6-9-21-12-15)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: OLYUMSDWVWFGRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.017164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6483266
• LogD (pH = 7.4): 2.8991563
• Log P: 2.9039166
• 摩尔折射率: 127.5165 cm^3
• 极化性: 40.38948 Å^3
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -1.82
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5