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

• ChemBase编号: 347391
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(nc(nc1N(CC1OCCOC1)C)CCc1ccccc1)n(nc2)C
• Canonical SMILES: CN(c1nc(CCc2ccccc2)nc2c1cnn2C)CC1COCCO1
• InChI: InChI=1S/C20H25N5O2/c1-24(13-16-14-26-10-11-27-16)19-17-12-21-25(2)20(17)23-18(22-19)9-8-15-6-4-3-5-7-15/h3-7,12,16H,8-11,13-14H2,1-2H3
• InChIKey: NRZLXOCFXVSCDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-6-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-6-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-(1,4-dioxan-2-ylmethyl)-N,1-dimethyl-6-(2-phenylethyl)-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): 2.940532
• LogD (pH = 7.4): 3.0492558
• Log P: 3.0508363
• 摩尔折射率: 116.3836 cm^3
• 极化性: 39.918293 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.13
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 6