2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}-1-(2-methoxyphenyl)ethan-1-ol

• ChemBase编号: 455192
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c12c(c(nc(n1)COC)NCC(c1c(OC)cccc1)O)cnn2C
• Canonical SMILES: COCc1nc(NCC(c2ccccc2OC)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H21N5O3/c1-22-17-12(8-19-22)16(20-15(21-17)10-24-2)18-9-13(23)11-6-4-5-7-14(11)25-3/h4-8,13,23H,9-10H2,1-3H3,(H,18,20,21)
• InChIKey: QHXZQMHWVKJMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.86109
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1974697
• LogD (pH = 7.4): 1.1985734
• Log P: 1.1985877
• 摩尔折射率: 106.5294 cm^3
• 极化性: 35.89159 Å^3
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.58
• 极化表面积: 94.32 Å^2
• 可自由旋转的化学键: 7