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

• ChemBase编号: 830482
• 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(c1cc(ccc1)C)CC)cnn2C
• Canonical SMILES: CCN(c1cccc(c1)C)CCNc1nc(C)nc2c1cnn2C
• InChI: InChI=1S/C18H24N6/c1-5-24(15-8-6-7-13(2)11-15)10-9-19-17-16-12-20-23(4)18(16)22-14(3)21-17/h6-8,11-12H,5,9-10H2,1-4H3,(H,19,21,22)
• InChIKey: DAJYYTNLEGEKHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.670887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2892532
• LogD (pH = 7.4): 3.375146
• Log P: 3.3763578
• 摩尔折射率: 111.3451 cm^3
• 极化性: 36.721672 Å^3
• 极化表面积: 58.87 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: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.31
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6