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

• ChemBase编号: 650018
• 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)NC(c1n(cnn1)C(C)C)C)c(nn2C)C
• Canonical SMILES: CC(c1nncn1C(C)C)Nc1nc(nc2c1c(C)nn2C)c1ccccn1
• InChI: InChI=1S/C19H23N9/c1-11(2)28-10-21-25-18(28)13(4)22-17-15-12(3)26-27(5)19(15)24-16(23-17)14-8-6-7-9-20-14/h6-11,13H,1-5H3,(H,22,23,24)
• InChIKey: SOYPUPJIXVTWFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.977596
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8719269
• LogD (pH = 7.4): 1.872164
• Log P: 1.872167
• 摩尔折射率: 131.5556 cm^3
• 极化性: 40.894314 Å^3
• 极化表面积: 99.23 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: 6
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.52
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 5