N-[(5-ethylpyridin-2-yl)methyl]-N,1,3-trimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 538732
• 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)N(Cc1ncc(cc1)CC)C)c(nn2C)C
• Canonical SMILES: CCc1ccc(nc1)CN(c1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C21H23N7/c1-5-15-9-10-16(23-12-15)13-27(3)20-18-14(2)26-28(4)21(18)25-19(24-20)17-8-6-7-11-22-17/h6-12H,5,13H2,1-4H3
• InChIKey: CLVBQKDLHNPPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-N,1,3-trimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-N,1,3-trimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-N,1,3-trimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8939419
• LogD (pH = 7.4): 3.9434009
• Log P: 3.9440706
• 摩尔折射率: 131.6975 cm^3
• 极化性: 42.23072 Å^3
• 极化表面积: 72.62 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: 0
• Log P: 2.69
• LOG S: -2.92
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5