6-cyclopentyl-1-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 443642
• 分子式: C20H26N6
• 平均质量: 350.46064
• 单一同位素质量: 350.22189486
• SMILES: c12nc(nc(c1cnn2C)NC(Cc1ncccc1C)C)C1CCCC1
• Canonical SMILES: CC(Nc1nc(nc2c1cnn2C)C1CCCC1)Cc1ncccc1C
• InChI: InChI=1S/C20H26N6/c1-13-7-6-10-21-17(13)11-14(2)23-19-16-12-22-26(3)20(16)25-18(24-19)15-8-4-5-9-15/h6-7,10,12,14-15H,4-5,8-9,11H2,1-3H3,(H,23,24,25)
• InChIKey: VNZUGCVGJXGBHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.452677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3556798
• LogD (pH = 7.4): 3.82589
• Log P: 3.8375769
• 摩尔折射率: 115.7318 cm^3
• 极化性: 39.39917 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.2
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5