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

• ChemBase编号: 688538
• 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(Cc1sccc1)C)cnn2C
• Canonical SMILES: CCc1nc(NC(Cc2cccs2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H19N5S/c1-4-13-18-14(12-9-16-20(3)15(12)19-13)17-10(2)8-11-6-5-7-21-11/h5-7,9-10H,4,8H2,1-3H3,(H,17,18,19)
• InChIKey: SPVOFRRXBVJTBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.541866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.352502
• LogD (pH = 7.4): 3.4981225
• Log P: 3.5003376
• 摩尔折射率: 98.4513 cm^3
• 极化性: 32.384438 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: 2.96
• LOG S: -3.93
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5