6-ethyl-1-methyl-N-[1-(thiophen-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 816365
• 分子式: C15H19N5S
• 平均质量: 301.40986
• 单一同位素质量: 301.13611663
• SMILES: c12c(c(nc(n1)CC)NC(c1sccc1)CC)cnn2C
• Canonical SMILES: CCC(c1cccs1)Nc1nc(CC)nc2c1cnn2C
• InChI: InChI=1S/C15H19N5S/c1-4-11(12-7-6-8-21-12)17-14-10-9-16-20(3)15(10)19-13(5-2)18-14/h6-9,11H,4-5H2,1-3H3,(H,17,18,19)
• InChIKey: MGXBYBQXTDDDEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-1-methyl-N-[1-(thiophen-2-yl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-ethyl-1-methyl-N-[1-(thiophen-2-yl)propyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-ethyl-1-methyl-N-[1-(2-thienyl)propyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.46327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5852702
• LogD (pH = 7.4): 3.7172728
• Log P: 3.719247
• 摩尔折射率: 98.1099 cm^3
• 极化性: 32.46319 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.9
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5