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

• ChemBase编号: 568069
• 分子式: C16H16N8O
• 平均质量: 336.35124
• 单一同位素质量: 336.14470717
• SMILES: c12c(c(nc(n1)c1cnccc1)NCc1nnc(o1)C)c(nn2C)C
• Canonical SMILES: Cc1nnc(o1)CNc1nc(nc2c1c(C)nn2C)c1cccnc1
• InChI: InChI=1S/C16H16N8O/c1-9-13-15(18-8-12-22-21-10(2)25-12)19-14(11-5-4-6-17-7-11)20-16(13)24(3)23-9/h4-7H,8H2,1-3H3,(H,18,19,20)
• InChIKey: WPIGFEMQYHOITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.143427
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.35035428
• LogD (pH = 7.4): 0.35852084
• Log P: 0.35862616
• 摩尔折射率: 115.5649 cm^3
• 极化性: 34.559013 Å^3
• 极化表面积: 107.44 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: 7
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.82
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 4