{1-[3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidin-2-yl}methanol

• ChemBase编号: 506725
• 分子式: C20H32N6O
• 平均质量: 372.50768
• 单一同位素质量: 372.26375967
• SMILES: c12nc(nc(c1cnn2C)NCCCN1C(CO)CCCC1)C1CCCC1
• Canonical SMILES: OCC1CCCCN1CCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C20H32N6O/c1-25-20-17(13-22-25)19(23-18(24-20)15-7-2-3-8-15)21-10-6-12-26-11-5-4-9-16(26)14-27/h13,15-16,27H,2-12,14H2,1H3,(H,21,23,24)
• InChIKey: ODKFAHFXWXSRAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidin-2-yl}methanol
• IUPAC传统名: {1-[3-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]piperidin-2-yl}methanol
• 别名: (1-{3-[(6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]propyl}piperidin-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.112705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0422026
• LogD (pH = 7.4): 0.5296884
• Log P: 2.3233118
• 摩尔折射率: 120.6279 cm^3
• 极化性: 41.48157 Å^3
• 极化表面积: 79.1 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: 2
• Log P: 2.93
• LOG S: -3.64
• 极化表面积: 79.1 Å^2
• 可自由旋转的化学键: 7