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

• ChemBase编号: 338243
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c12c(c(nc(n1)C)NC(Cn1nccc1)c1ccccc1)cnn2C
• Canonical SMILES: Cc1nc(NC(c2ccccc2)Cn2cccn2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7/c1-13-21-17(15-11-20-24(2)18(15)22-13)23-16(12-25-10-6-9-19-25)14-7-4-3-5-8-14/h3-11,16H,12H2,1-2H3,(H,21,22,23)
• InChIKey: ZLSUOHFTJSZKEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 36.448765 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
• Acid pKa: 16.020376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2689188
• LogD (pH = 7.4): 2.4507465
• Log P: 2.453641
• 摩尔折射率: 120.3129 cm^3

Provided by Chembridge

• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.24