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

• ChemBase编号: 721241
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c12c(c(nc(n1)CC)NCCCCc1ncccc1)cnn2C
• Canonical SMILES: CCc1nc(NCCCCc2ccccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H22N6/c1-3-15-21-16(14-12-20-23(2)17(14)22-15)19-11-7-5-9-13-8-4-6-10-18-13/h4,6,8,10,12H,3,5,7,9,11H2,1-2H3,(H,19,21,22)
• InChIKey: WLINQWZBTKEHBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.581707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3794158
• LogD (pH = 7.4): 2.7085514
• Log P: 2.7151086
• 摩尔折射率: 103.6535 cm^3
• 极化性: 34.679928 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -2.21
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7