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

• ChemBase编号: 690390
• 分子式: C15H20N8
• 平均质量: 312.3729
• 单一同位素质量: 312.18109268
• SMILES: c12nc(nc(c1cnn2C)NCCn1cnnc1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCCn1cnnc1)C1CCCC1
• InChI: InChI=1S/C15H20N8/c1-22-15-12(8-19-22)14(16-6-7-23-9-17-18-10-23)20-13(21-15)11-4-2-3-5-11/h8-11H,2-7H2,1H3,(H,16,20,21)
• InChIKey: VZZNMJKXSQMGAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.391684
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8178992
• LogD (pH = 7.4): 0.81828743
• Log P: 0.8182924
• 摩尔折射率: 101.7956 cm^3
• 极化性: 32.64173 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.09
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5