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

• ChemBase编号: 666764
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(c(nc(n1)CCc1ccccc1)NCc1nnc(o1)C)cnn2C
• Canonical SMILES: Cc1nnc(o1)CNc1nc(CCc2ccccc2)nc2c1cnn2C
• InChI: InChI=1S/C18H19N7O/c1-12-23-24-16(26-12)11-19-17-14-10-20-25(2)18(14)22-15(21-17)9-8-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3,(H,19,21,22)
• InChIKey: JZTQQQMDMQGGRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.40942
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6404523
• LogD (pH = 7.4): 1.7727046
• Log P: 1.7746824
• 摩尔折射率: 111.6665 cm^3
• 极化性: 36.5308 Å^3
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.24
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6