6-cyclopentyl-1-methyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 700375
• 分子式: C18H26N8
• 平均质量: 354.45264
• 单一同位素质量: 354.22804287
• SMILES: c12nc(nc(c1cnn2C)NC(c1ncnn1CCC)C)C1CCCC1
• Canonical SMILES: CCCn1ncnc1C(Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C18H26N8/c1-4-9-26-17(19-11-21-26)12(2)22-16-14-10-20-25(3)18(14)24-15(23-16)13-7-5-6-8-13/h10-13H,4-9H2,1-3H3,(H,22,23,24)
• InChIKey: UPKUQZWDLNISKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclopentyl-1-methyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-cyclopentyl-1-methyl-N-[1-(2-propyl-1,2,4-triazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-cyclopentyl-1-methyl-N-[1-(1-propyl-1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.368166
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9615917
• LogD (pH = 7.4): 2.9617307
• Log P: 2.9617326
• 摩尔折射率: 125.4225 cm^3
• 极化性: 38.142906 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.57
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6