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

• ChemBase编号: 416100
• 分子式: C18H19N7O
• 平均质量: 349.38976
• 单一同位素质量: 349.16510826
• SMILES: c12c(c(nc(n1)CCC)NCc1nc(on1)c1ccccc1)cnn2C
• Canonical SMILES: CCCc1nc(NCc2noc(n2)c2ccccc2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H19N7O/c1-3-7-14-21-16(13-10-20-25(2)17(13)22-14)19-11-15-23-18(26-24-15)12-8-5-4-6-9-12/h4-6,8-10H,3,7,11H2,1-2H3,(H,19,21,22)
• InChIKey: AROXRNUBGICYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.632398
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.545424
• LogD (pH = 7.4): 3.669949
• Log P: 3.671794
• 摩尔折射率: 122.1066 cm^3
• 极化性: 37.36009 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: 2.81
• LOG S: -4.14
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6