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

• ChemBase编号: 513077
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c12nc(nc(c1cnn2C)NCc1c(onc1C)C)c1ccncc1
• Canonical SMILES: Cc1onc(c1CNc1nc(nc2c1cnn2C)c1ccncc1)C
• InChI: InChI=1S/C17H17N7O/c1-10-13(11(2)25-23-10)8-19-16-14-9-20-24(3)17(14)22-15(21-16)12-4-6-18-7-5-12/h4-7,9H,8H2,1-3H3,(H,19,21,22)
• InChIKey: MFVYHMDFFPAKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-6-(pyridin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-6-(pyridin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-1-methyl-6-pyridin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.281244
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6833658
• LogD (pH = 7.4): 1.6854815
• Log P: 1.6855086
• 摩尔折射率: 117.4633 cm^3
• 极化性: 35.414013 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.07
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 4