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

• ChemBase编号: 388236
• 分子式: C21H23N7
• 平均质量: 373.45422
• 单一同位素质量: 373.20149377
• SMILES: c12nc(nc(c1cnn2C)NC(c1cnccc1)CCCC)c1ccncc1
• Canonical SMILES: CCCCC(c1cccnc1)Nc1nc(nc2c1cnn2C)c1ccncc1
• InChI: InChI=1S/C21H23N7/c1-3-4-7-18(16-6-5-10-23-13-16)25-20-17-14-24-28(2)21(17)27-19(26-20)15-8-11-22-12-9-15/h5-6,8-14,18H,3-4,7H2,1-2H3,(H,25,26,27)
• InChIKey: NIQWRCFCHAYOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.687342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3039763
• LogD (pH = 7.4): 3.374473
• Log P: 3.3754635
• 摩尔折射率: 132.268 cm^3
• 极化性: 42.38028 Å^3
• 极化表面积: 81.41 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: 1.91
• LOG S: -3.23
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 7