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

• ChemBase编号: 375105
• 分子式: C12H17N5O3
• 平均质量: 279.29508
• 单一同位素质量: 279.13313943
• SMILES: c12c(c(nc(n1)COC)NCC(=O)OCC)cnn2C
• Canonical SMILES: COCc1nc(NCC(=O)OCC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C12H17N5O3/c1-4-20-10(18)6-13-11-8-5-14-17(2)12(8)16-9(15-11)7-19-3/h5H,4,6-7H2,1-3H3,(H,13,15,16)
• InChIKey: SGEFXVHQEQIUPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}acetate
• IUPAC传统名: ethyl 2-{[6-(methoxymethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino}acetate
• 别名: ethyl N-[6-(methoxymethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl]glycinate

理论计算性质

JChem

• Acid pKa: 19.394152
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.25990662
• LogD (pH = 7.4): 0.25991273
• Log P: 0.25991282
• 摩尔折射率: 85.0934 cm^3
• 极化性: 27.663504 Å^3
• 极化表面积: 91.16 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: 1
• Log P: 0.34
• LOG S: -2.84
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 7