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

• ChemBase编号: 486264
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12c(c(nc(n1)C)NCCN(CCc1ccccc1)C)cnn2C
• Canonical SMILES: CN(CCc1ccccc1)CCNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C18H24N6/c1-14-21-17(16-13-20-24(3)18(16)22-14)19-10-12-23(2)11-9-15-7-5-4-6-8-15/h4-8,13H,9-12H2,1-3H3,(H,19,21,22)
• InChIKey: OQPQHQYDIDNULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.697336
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68990666
• LogD (pH = 7.4): 0.99388003
• Log P: 2.5306432
• 摩尔折射率: 110.4244 cm^3
• 极化性: 37.11325 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -2.46
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7