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

• ChemBase编号: 474956
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c12c(nc(nc1N(CC1OCCOC1)C)c1cnccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(nc2c1cnn2C)c1cccnc1)CC1COCCO1
• InChI: InChI=1S/C17H20N6O2/c1-22(10-13-11-24-6-7-25-13)16-14-9-19-23(2)17(14)21-15(20-16)12-4-3-5-18-8-12/h3-5,8-9,13H,6-7,10-11H2,1-2H3
• InChIKey: IGUQHCFUCKCLMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.414433
• LogD (pH = 7.4): 1.4338
• Log P: 1.4340522
• 摩尔折射率: 115.6905 cm^3
• 极化性: 36.181686 Å^3
• 极化表面积: 78.19 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: 6
• 质子供体: 0
• Log P: 0.27
• LOG S: -3.22
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 4