1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azocane

• ChemBase编号: 664374
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c12c(c(nc(n1)c1ncccc1)N1CCCCCCC1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1c(nc(n2)c1ccccn1)N1CCCCCCC1)C
• InChI: InChI=1S/C19H24N6/c1-14-16-18(24(2)23-14)21-17(15-10-6-7-11-20-15)22-19(16)25-12-8-4-3-5-9-13-25/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3
• InChIKey: JTGOVYGFWPIMHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1,3-dimethyl-6-(pyridin-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]azocane
• IUPAC传统名: 1-[1,3-dimethyl-6-(pyridin-2-yl)pyrazolo[3,4-d]pyrimidin-4-yl]azocane
• 别名: 4-azocan-1-yl-1,3-dimethyl-6-pyridin-2-yl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.007749
• LogD (pH = 7.4): 4.0086203
• Log P: 4.008631
• 摩尔折射率: 121.4658 cm^3
• 极化性: 38.410156 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.39
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 2