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

• ChemBase编号: 701877
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c12c(c(nc(n1)c1ncccc1)NCC(n1cncc1)C)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(NCC(n1cncc1)C)nc(n2)c1ccccn1)C
• InChI: InChI=1S/C18H20N8/c1-12(26-9-8-19-11-26)10-21-17-15-13(2)24-25(3)18(15)23-16(22-17)14-6-4-5-7-20-14/h4-9,11-12H,10H2,1-3H3,(H,21,22,23)
• InChIKey: PIUINUCFNZNSNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)propyl]-1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(imidazol-1-yl)propyl]-1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(1H-imidazol-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: 17.705397
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3375763
• LogD (pH = 7.4): 1.9113108
• Log P: 1.9820681
• 摩尔折射率: 122.2463 cm^3
• 极化性: 38.09145 Å^3
• 极化表面积: 86.34 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: 0.49
• LOG S: -2.16
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5