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

• ChemBase编号: 844129
• 分子式: C19H22N6
• 平均质量: 334.41818
• 单一同位素质量: 334.19059473
• SMILES: c12nc(nc(c1cnn2C)NC(C1=CCCCC1)C)c1cnccc1
• Canonical SMILES: CC(C1=CCCCC1)Nc1nc(nc2c1cnn2C)c1cccnc1
• InChI: InChI=1S/C19H22N6/c1-13(14-7-4-3-5-8-14)22-18-16-12-21-25(2)19(16)24-17(23-18)15-9-6-10-20-11-15/h6-7,9-13H,3-5,8H2,1-2H3,(H,22,23,24)
• InChIKey: XJPGCNZUWJINDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.138123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2569666
• LogD (pH = 7.4): 3.2650628
• Log P: 3.2651672
• 摩尔折射率: 122.6043 cm^3
• 极化性: 38.246136 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.09
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4