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

• ChemBase编号: 716971
• 分子式: C17H19N9
• 平均质量: 349.39306
• 单一同位素质量: 349.17634165
• SMILES: c12c(c(nc(n1)c1cnccc1)NC(Cn1ncnc1)C)c(nn2C)C
• Canonical SMILES: CC(Nc1nc(nc2c1c(C)nn2C)c1cccnc1)Cn1cncn1
• InChI: InChI=1S/C17H19N9/c1-11(8-26-10-19-9-20-26)21-16-14-12(2)24-25(3)17(14)23-15(22-16)13-5-4-6-18-7-13/h4-7,9-11H,8H2,1-3H3,(H,21,22,23)
• InChIKey: DIXZLBJEOBPBNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.325953
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.1234854
• LogD (pH = 7.4): 1.1318922
• Log P: 1.1320006
• 摩尔折射率: 132.8443 cm^3
• 极化性: 37.200546 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: -0.16
• LOG S: -2.92
• 极化表面积: 99.23 Å^2
• 可自由旋转的化学键: 5