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

• ChemBase编号: 827701
• 分子式: C14H24N6
• 平均质量: 276.38056
• 单一同位素质量: 276.2062448
• SMILES: c12c(nc(nc1N(CCN(C)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CCN(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H24N6/c1-6-7-12-16-13(19(4)9-8-18(2)3)11-10-15-20(5)14(11)17-12/h10H,6-9H2,1-5H3
• InChIKey: KBOUMOYGECAMLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.82760715
• LogD (pH = 7.4): 0.93069303
• Log P: 2.2455032
• 摩尔折射率: 94.5195 cm^3
• 极化性: 31.269335 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.72
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6