N-[2-(dimethylamino)ethyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 757835
• 分子式: C12H20N6
• 平均质量: 248.3274
• 单一同位素质量: 248.17494467
• SMILES: c12c(nc(nc1N(CCN(C)C)C)C)n(nc2)C
• Canonical SMILES: CN(CCN(c1nc(C)nc2c1cnn2C)C)C
• InChI: InChI=1S/C12H20N6/c1-9-14-11(17(4)7-6-16(2)3)10-8-13-18(5)12(10)15-9/h8H,6-7H2,1-5H3
• InChIKey: SNRYCSCDWYNFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N,1,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N,1,6-trimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.9041408
• LogD (pH = 7.4): -0.139706
• Log P: 1.1762941
• 摩尔折射率: 85.2916 cm^3
• 极化性: 27.585802 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.82
• LOG S: -0.61
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4