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

• ChemBase编号: 467133
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c12c(c(nc(n1)c1ncccc1)NCC(c1occc1)N(C)C)c(nn2C)C
• Canonical SMILES: CN(C(c1ccco1)CNc1nc(nc2c1c(C)nn2C)c1ccccn1)C
• InChI: InChI=1S/C20H23N7O/c1-13-17-19(22-12-15(26(2)3)16-9-7-11-28-16)23-18(14-8-5-6-10-21-14)24-20(17)27(4)25-13/h5-11,15H,12H2,1-4H3,(H,22,23,24)
• InChIKey: FZRKRRYSZXBUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]-1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N~2~-[1,3-dimethyl-6-(2-pyridinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-1-(2-furyl)-N~1~,N~1~-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• Acid pKa: 17.52074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.14759025
• LogD (pH = 7.4): 1.914332
• Log P: 2.5700636
• 摩尔折射率: 130.5798 cm^3
• 极化性: 41.587463 Å^3
• 极化表面积: 84.9 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: 1.48
• LOG S: -2.21
• 极化表面积: 84.9 Å^2
• 可自由旋转的化学键: 6