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

• ChemBase编号: 495340
• 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(c1c(n3nccc3)cccc1)C)cnn2C
• Canonical SMILES: CCc1nc(NC(c2ccccc2n2cccn2)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H21N7/c1-4-17-23-18(15-12-21-25(3)19(15)24-17)22-13(2)14-8-5-6-9-16(14)26-11-7-10-20-26/h5-13H,4H2,1-3H3,(H,22,23,24)
• InChIKey: KWUKZHNQLYQEHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.03985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1726944
• LogD (pH = 7.4): 3.3072248
• Log P: 3.3092434
• 摩尔折射率: 115.0577 cm^3
• 极化性: 39.051235 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.97
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5