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

• ChemBase编号: 404244
• 分子式: C14H24N6
• 平均质量: 276.38056
• 单一同位素质量: 276.2062448
• SMILES: c12c(c(nc(n2)C)NCCN(CC)CC)c(nn1C)C
• Canonical SMILES: CCN(CCNc1nc(C)nc2c1c(C)nn2C)CC
• InChI: InChI=1S/C14H24N6/c1-6-20(7-2)9-8-15-13-12-10(3)18-19(5)14(12)17-11(4)16-13/h6-9H2,1-5H3,(H,15,16,17)
• InChIKey: PDOSMYTZIGOKOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 18.587353
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9686356
• LogD (pH = 7.4): -0.436073
• Log P: 1.4307986
• 摩尔折射率: 95.1455 cm^3
• 极化性: 31.18937 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -1.64
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6