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

• ChemBase编号: 718635
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c12c(c(nc(n1)c1ccncc1)NCC(=O)OCC)c(nn2C)C
• Canonical SMILES: CCOC(=O)CNc1nc(nc2c1c(C)nn2C)c1ccncc1
• InChI: InChI=1S/C16H18N6O2/c1-4-24-12(23)9-18-15-13-10(2)21-22(3)16(13)20-14(19-15)11-5-7-17-8-6-11/h5-8H,4,9H2,1-3H3,(H,18,19,20)
• InChIKey: RJKRXEMZDARSJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.555151
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2977666
• LogD (pH = 7.4): 1.2997575
• Log P: 1.299783
• 摩尔折射率: 111.8613 cm^3
• 极化性: 34.36817 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.08
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6