1-(3-methoxyphenyl)-2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethan-1-ol

• ChemBase编号: 710807
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c12c(c(nc(n2)C)NCC(c2cc(OC)ccc2)O)c(nn1C)C
• Canonical SMILES: COc1cccc(c1)C(CNc1nc(C)nc2c1c(C)nn2C)O
• InChI: InChI=1S/C17H21N5O2/c1-10-15-16(19-11(2)20-17(15)22(3)21-10)18-9-14(23)12-6-5-7-13(8-12)24-4/h5-8,14,23H,9H2,1-4H3,(H,18,19,20)
• InChIKey: XJVUZZMJOQTSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-2-({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 1-(3-methoxyphenyl)-2-({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethanol
• 别名: 1-(3-methoxyphenyl)-2-[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 14.045588
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.6285844
• LogD (pH = 7.4): 1.6288813
• Log P: 1.6288853
• 摩尔折射率: 104.6675 cm^3
• 极化性: 35.02841 Å^3
• 极化表面积: 85.09 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: 5
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.0
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 5