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

• ChemBase编号: 699840
• 分子式: C19H22N8
• 平均质量: 362.43158
• 单一同位素质量: 362.19674274
• SMILES: c12nc(nc(c1cnn2C)NCCCn1c(ncc1)CC)c1cnccc1
• Canonical SMILES: CCc1nccn1CCCNc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H22N8/c1-3-16-21-9-11-27(16)10-5-8-22-18-15-13-23-26(2)19(15)25-17(24-18)14-6-4-7-20-12-14/h4,6-7,9,11-13H,3,5,8,10H2,1-2H3,(H,22,24,25)
• InChIKey: KBIPBXQLMHVMBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.171474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8563883
• LogD (pH = 7.4): 1.7404635
• Log P: 1.9436244
• 摩尔折射率: 127.541 cm^3
• 极化性: 39.928413 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.38
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7