{1,4-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}methanamine

• ChemBase编号: 235121
• 分子式: C8H11N5
• 平均质量: 177.20644
• 单一同位素质量: 177.10144538
• SMILES: Cc1nc(CN)nc2n(C)ncc12
• Canonical SMILES: NCc1nc(C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C8H11N5/c1-5-6-4-10-13(2)8(6)12-7(3-9)11-5/h4H,3,9H2,1-2H3
• InChIKey: BKUWNYLZLKJGNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1,4-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl}methanamine
• IUPAC传统名: {1,4-dimethylpyrazolo[3,4-d]pyrimidin-6-yl}methanamine
• 别名: (1,4-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)methylamine

登记号

• MDL号: MFCD21602396
• PubChem SID: 164291031
• PubChem CID: 71755437

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.534249
• LogD (pH = 7.4): -0.8451364
• Log P: -0.36211792
• 摩尔折射率: 60.4816 cm^3
• 极化性: 19.084316 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.013

产品相关信息

• 纯度: 95%