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

• ChemBase编号: 399558
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(c(nc(n1)c1ccncc1)N(Cc1nnc(o1)CC)C)c(nn2C)C
• Canonical SMILES: CCc1nnc(o1)CN(c1nc(nc2c1c(C)nn2C)c1ccncc1)C
• InChI: InChI=1S/C18H20N8O/c1-5-13-22-23-14(27-13)10-25(3)17-15-11(2)24-26(4)18(15)21-16(20-17)12-6-8-19-9-7-12/h6-9H,5,10H2,1-4H3
• InChIKey: BZGZNUJZUOIRRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.638635
• LogD (pH = 7.4): 1.6531991
• Log P: 1.6533875
• 摩尔折射率: 124.4266 cm^3
• 极化性: 38.23011 Å^3
• 极化表面积: 98.65 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: 7
• 质子供体: 0
• Log P: 0.9
• LOG S: -2.63
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 5