6-tert-butyl-N,1-dimethyl-N-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 608269
• 分子式: C16H21N5S
• 平均质量: 315.43644
• 单一同位素质量: 315.1517667
• SMILES: c12c(nc(nc1N(Cc1sccc1)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)(C)C)Cc1cccs1
• InChI: InChI=1S/C16H21N5S/c1-16(2,3)15-18-13(12-9-17-21(5)14(12)19-15)20(4)10-11-7-6-8-22-11/h6-9H,10H2,1-5H3
• InChIKey: QRBFSKWFUPBEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N,1-dimethyl-N-(thiophen-2-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N,1-dimethyl-N-(thiophen-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N,1-dimethyl-N-(2-thienylmethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.537555
• LogD (pH = 7.4): 4.587239
• Log P: 4.5879107
• 摩尔折射率: 102.4774 cm^3
• 极化性: 34.30274 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.75
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4