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

• ChemBase编号: 864537
• 分子式: C21H28N6
• 平均质量: 364.48722
• 单一同位素质量: 364.23754493
• SMILES: c12nc(nc(c1cnn2C)NC(c1cnccc1)CC(C)C)C1CCCC1
• Canonical SMILES: CC(CC(c1cccnc1)Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C21H28N6/c1-14(2)11-18(16-9-6-10-22-12-16)24-20-17-13-23-27(3)21(17)26-19(25-20)15-7-4-5-8-15/h6,9-10,12-15,18H,4-5,7-8,11H2,1-3H3,(H,24,25,26)
• InChIKey: IWKIHKCVCIGGMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.846806
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1397696
• LogD (pH = 7.4): 4.208293
• Log P: 4.209258
• 摩尔折射率: 120.187 cm^3
• 极化性: 41.39366 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -3.63
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6