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

• ChemBase编号: 483168
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCC1OCCOC1)cnn2C
• Canonical SMILES: Cn1ncc2c1nc(CCc1ccccc1)nc2NCC1COCCO1
• InChI: InChI=1S/C19H23N5O2/c1-24-19-16(12-21-24)18(20-11-15-13-25-9-10-26-15)22-17(23-19)8-7-14-5-3-2-4-6-14/h2-6,12,15H,7-11,13H2,1H3,(H,20,22,23)
• InChIKey: KPUVQUYTZZNPGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.617575
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2554624
• LogD (pH = 7.4): 2.4027975
• Log P: 2.4050448
• 摩尔折射率: 112.1488 cm^3
• 极化性: 38.078568 Å^3
• 极化表面积: 74.09 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: 1
• Log P: 1.93
• LOG S: -3.42
• 极化表面积: 74.09 Å^2
• 可自由旋转的化学键: 6