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

• ChemBase编号: 356860
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: c12nc(nc(c1cnn2C)NCCn1nc(nc1C)C)C1CCCC1
• Canonical SMILES: Cc1nn(c(n1)C)CCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C17H24N8/c1-11-20-12(2)25(23-11)9-8-18-16-14-10-19-24(3)17(14)22-15(21-16)13-6-4-5-7-13/h10,13H,4-9H2,1-3H3,(H,18,21,22)
• InChIKey: UFSIDDODCXCPLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.28783
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3038926
• LogD (pH = 7.4): 2.3049312
• Log P: 2.3049445
• 摩尔折射率: 120.8705 cm^3
• 极化性: 36.151123 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: 1.23
• LOG S: -4.44
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5