6-cyclopentyl-1-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 621388
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c12nc(nc(c1cnn2C)NCc1n(cnc1)CC(C)C)C1CCCC1
• Canonical SMILES: CC(Cn1cncc1CNc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H27N7/c1-13(2)11-26-12-20-8-15(26)9-21-18-16-10-22-25(3)19(16)24-17(23-18)14-6-4-5-7-14/h8,10,12-14H,4-7,9,11H2,1-3H3,(H,21,23,24)
• InChIKey: WMVONYHAPSAYPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.81754
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.390345
• LogD (pH = 7.4): 2.9245672
• Log P: 2.9604702
• 摩尔折射率: 115.7247 cm^3
• 极化性: 39.022297 Å^3
• 极化表面积: 73.45 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: 2.32
• LOG S: -5.29
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6