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

• ChemBase编号: 523434
• 分子式: C16H22N8
• 平均质量: 326.39948
• 单一同位素质量: 326.19674274
• SMILES: c12nc(nc(c1cnn2C)NCCn1nnc(c1)C)C1CCCC1
• Canonical SMILES: Cc1nnn(c1)CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H22N8/c1-11-10-24(22-21-11)8-7-17-15-13-9-18-23(2)16(13)20-14(19-15)12-5-3-4-6-12/h9-10,12H,3-8H2,1-2H3,(H,17,19,20)
• InChIKey: PXWWPMUNEDVHFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.288733
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9200071
• LogD (pH = 7.4): 1.9201324
• Log P: 1.920134
• 摩尔折射率: 115.5798 cm^3
• 极化性: 34.400154 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: 1.66
• LOG S: -3.0
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5