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

• ChemBase编号: 786509
• 分子式: C19H21N7
• 平均质量: 347.41694
• 单一同位素质量: 347.18584371
• SMILES: c12c(c(nc(n1)CC)NC(Cn1cncc1)c1ccccc1)cnn2C
• Canonical SMILES: CCc1nc(NC(c2ccccc2)Cn2cncc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-3-17-23-18(15-11-21-25(2)19(15)24-17)22-16(12-26-10-9-20-13-26)14-7-5-4-6-8-14/h4-11,13,16H,3,12H2,1-2H3,(H,22,23,24)
• InChIKey: AANKJGJIMCETJU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.078598
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0298421
• LogD (pH = 7.4): 2.7338293
• Log P: 2.8096814
• 摩尔折射率: 113.8879 cm^3
• 极化性: 38.29649 Å^3
• 极化表面积: 73.45 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: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.23
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 6