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

• ChemBase编号: 585481
• 分子式: C14H20N8
• 平均质量: 300.3622
• 单一同位素质量: 300.18109268
• SMILES: c12nc(nc(c1cnn2C)NCCCn1cnnc1)C(C)C
• Canonical SMILES: CC(c1nc(NCCCn2cnnc2)c2c(n1)n(C)nc2)C
• InChI: InChI=1S/C14H20N8/c1-10(2)12-19-13(11-7-18-21(3)14(11)20-12)15-5-4-6-22-8-16-17-9-22/h7-10H,4-6H2,1-3H3,(H,15,19,20)
• InChIKey: FPRSWAOUXUCUDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.445793
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5208787
• LogD (pH = 7.4): 0.5212984
• Log P: 0.5213038
• 摩尔折射率: 99.2612 cm^3
• 极化性: 31.52653 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: 0.44
• LOG S: -1.77
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6