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

• ChemBase编号: 384091
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NC(c1ncncc1)C)cnn2C
• Canonical SMILES: CC(c1ccncn1)Nc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C20H21N7/c1-14(17-10-11-21-13-22-17)24-19-16-12-23-27(2)20(16)26-18(25-19)9-8-15-6-4-3-5-7-15/h3-7,10-14H,8-9H2,1-2H3,(H,24,25,26)
• InChIKey: LGTMDRLPFMXBLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.159206
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0193205
• LogD (pH = 7.4): 3.1497645
• Log P: 3.1517117
• 摩尔折射率: 117.6092 cm^3
• 极化性: 39.697357 Å^3
• 极化表面积: 81.41 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: 1.83
• LOG S: -3.38
• 极化表面积: 81.41 Å^2
• 可自由旋转的化学键: 6