6-cyclopentyl-1-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 603387
• 分子式: C13H16F3N5
• 平均质量: 299.2948496
• 单一同位素质量: 299.1357802
• SMILES: c12nc(nc(c1cnn2C)NCC(F)(F)F)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC(F)(F)F)C1CCCC1
• InChI: InChI=1S/C13H16F3N5/c1-21-12-9(6-18-21)11(17-7-13(14,15)16)19-10(20-12)8-4-2-3-5-8/h6,8H,2-5,7H2,1H3,(H,17,19,20)
• InChIKey: RSCWFAMPCHMEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.204792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0324156
• LogD (pH = 7.4): 3.0325198
• Log P: 3.0325212
• 摩尔折射率: 85.089 cm^3
• 极化性: 26.508877 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 2.47
• LOG S: -4.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 3