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

• ChemBase编号: 491654
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c12c(c(nc(n1)c1ncccc1)NC(c1ncccc1)C(C)C)c(nn2C)C
• Canonical SMILES: CC(C(c1ccccn1)Nc1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C21H23N7/c1-13(2)18(15-9-5-7-11-22-15)24-20-17-14(3)27-28(4)21(17)26-19(25-20)16-10-6-8-12-23-16/h5-13,18H,1-4H3,(H,24,25,26)
• InChIKey: IQNYQKUBUYDALX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.47275
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7749696
• LogD (pH = 7.4): 3.7768147
• Log P: 3.7768383
• 摩尔折射率: 131.31 cm^3
• 极化性: 42.30934 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: 1.84
• LOG S: -2.19
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 5