N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 512173
• 分子式: C18H21N9O
• 平均质量: 379.41904
• 单一同位素质量: 379.18690634
• SMILES: c12c(nc(nc1N(Cc1n(cnn1)CCOC)C)c1cnccc1)n(nc2)C
• Canonical SMILES: COCCn1cnnc1CN(c1nc(nc2c1cnn2C)c1cccnc1)C
• InChI: InChI=1S/C18H21N9O/c1-25(11-15-24-20-12-27(15)7-8-28-3)17-14-10-21-26(2)18(14)23-16(22-17)13-5-4-6-19-9-13/h4-6,9-10,12H,7-8,11H2,1-3H3
• InChIKey: ZGFHGYMZULBIOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-6-(pyridin-3-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,1-dimethyl-6-pyridin-3-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.5077653
• LogD (pH = 7.4): 0.52603966
• Log P: 0.5262773
• 摩尔折射率: 128.9531 cm^3
• 极化性: 39.830517 Å^3
• 极化表面积: 99.67 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: 7
• 质子供体: 0
• Log P: -0.27
• LOG S: -2.32
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 7