N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-1,3-dimethyl-6-(pyridin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 413902
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(c(nc(n1)c1cnccc1)NCc1onc(c1)CC)c(nn2C)C
• Canonical SMILES: CCc1noc(c1)CNc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C18H19N7O/c1-4-13-8-14(26-24-13)10-20-17-15-11(2)23-25(3)18(15)22-16(21-17)12-6-5-7-19-9-12/h5-9H,4,10H2,1-3H3,(H,20,21,22)
• InChIKey: PZEGEROLLAGDAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.009573
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2460332
• LogD (pH = 7.4): 2.2542036
• Log P: 2.254309
• 摩尔折射率: 121.4095 cm^3
• 极化性: 37.253014 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.57
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5