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

• ChemBase编号: 764004
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c12c(c(nc(n1)CC)NCC(N(c1ccccc1)C)C)cnn2C
• Canonical SMILES: CCc1nc(NCC(N(c2ccccc2)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H24N6/c1-5-16-21-17(15-12-20-24(4)18(15)22-16)19-11-13(2)23(3)14-9-7-6-8-10-14/h6-10,12-13H,5,11H2,1-4H3,(H,19,21,22)
• InChIKey: FAFYYTQAMVZLJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.465582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4087632
• LogD (pH = 7.4): 3.583596
• Log P: 3.5862312
• 摩尔折射率: 110.601 cm^3
• 极化性: 36.799625 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: 3.1
• LOG S: -4.21
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 6