6-tert-butyl-N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 319336
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c12c(nc(nc1N(CC1OCCOC1)C)C(C)(C)C)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)C(C)(C)C)CC1COCCO1
• InChI: InChI=1S/C16H25N5O2/c1-16(2,3)15-18-13(12-8-17-21(5)14(12)19-15)20(4)9-11-10-22-6-7-23-11/h8,11H,6-7,9-10H2,1-5H3
• InChIKey: MMXJSRHCYJKGCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 6-tert-butyl-N-(1,4-dioxan-2-ylmethyl)-N,1-dimethylpyrazolo[3,4-d]pyrimidin-4-amine
• 别名: 6-tert-butyl-N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5465558
• LogD (pH = 7.4): 2.5993092
• Log P: 2.6000254
• 摩尔折射率: 100.7631 cm^3
• 极化性: 34.09587 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 0.49
• LOG S: -1.95
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 4