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

• ChemBase编号: 635771
• 分子式: C19H23N9
• 平均质量: 377.44622
• 单一同位素质量: 377.20764178
• SMILES: c12c(c(nc(n1)c1ncccc1)NCCCn1nc(nc1C)C)c(nn2C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H23N9/c1-12-16-18(21-10-7-11-28-14(3)22-13(2)26-28)23-17(15-8-5-6-9-20-15)24-19(16)27(4)25-12/h5-6,8-9H,7,10-11H2,1-4H3,(H,21,23,24)
• InChIKey: BDWDUJLCWFMDJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.859894
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0186515
• LogD (pH = 7.4): 2.0197241
• Log P: 2.0197377
• 摩尔折射率: 141.984 cm^3
• 极化性: 40.730244 Å^3
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.54
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 6