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

• ChemBase编号: 592332
• 分子式: C13H18N8
• 平均质量: 286.33562
• 单一同位素质量: 286.16544262
• SMILES: c12c(c(nc(n1)CCC)NCCn1cnnc1)cnn2C
• Canonical SMILES: CCCc1nc(NCCn2cnnc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H18N8/c1-3-4-11-18-12(10-7-17-20(2)13(10)19-11)14-5-6-21-8-15-16-9-21/h7-9H,3-6H2,1-2H3,(H,14,18,19)
• InChIKey: WKMHQNIETCNTFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-6-propyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 1-methyl-6-propyl-N-[2-(1,2,4-triazol-4-yl)ethyl]pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 1-methyl-6-propyl-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: 18.427172
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3313618
• LogD (pH = 7.4): 0.33182013
• Log P: 0.33182597
• 摩尔折射率: 94.4223 cm^3
• 极化性: 29.690897 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: 0.29
• LOG S: -2.85
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6