6-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 341933
• 分子式: C19H27N7
• 平均质量: 353.46458
• 单一同位素质量: 353.2327939
• SMILES: c12c(nc(nc1N(CCc1c([nH]nc1C)C)C)C1CCCC1)n(nc2)C
• Canonical SMILES: Cc1[nH]nc(c1CCN(c1nc(nc2c1cnn2C)C1CCCC1)C)C
• InChI: InChI=1S/C19H27N7/c1-12-15(13(2)24-23-12)9-10-25(3)18-16-11-20-26(4)19(16)22-17(21-18)14-7-5-6-8-14/h11,14H,5-10H2,1-4H3,(H,23,24)
• InChIKey: GILJAQYICFKWBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.27384
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3918784
• LogD (pH = 7.4): 3.395588
• Log P: 3.3956354
• 摩尔折射率: 116.6699 cm^3
• 极化性: 38.862915 Å^3
• 极化表面积: 75.52 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: 2.45
• LOG S: -5.71
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 5