6-cyclopentyl-N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 822005
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c12c(nc(nc1N(CCCc1cn(nc1)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: Cn1ncc(c1)CCCN(c1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C19H27N7/c1-24(10-6-7-14-11-20-25(2)13-14)18-16-12-21-26(3)19(16)23-17(22-18)15-8-4-5-9-15/h11-13,15H,4-10H2,1-3H3
• InChIKey: GZMKBXBXDLELGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N,1-dimethyl-N-[3-(1-methylpyrazol-4-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N,1-dimethyl-N-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4939926
• LogD (pH = 7.4): 3.494206
• Log P: 3.4942088
• 摩尔折射率: 126.7457 cm^3
• 极化性: 38.94169 Å^3
• 极化表面积: 64.66 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: 0
• Log P: 1.85
• LOG S: -5.66
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 6