6-cyclopentyl-N-{1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 380176
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: c12nc(nc(c1cnn2C)NC(c1nc(no1)CCOC)C)C1CCCC1
• Canonical SMILES: COCCc1noc(n1)C(Nc1nc(nc2c1cnn2C)C1CCCC1)C
• InChI: InChI=1S/C18H25N7O2/c1-11(18-21-14(24-27-18)8-9-26-3)20-16-13-10-19-25(2)17(13)23-15(22-16)12-6-4-5-7-12/h10-12H,4-9H2,1-3H3,(H,20,22,23)
• InChIKey: SBOQRGUDHBHLRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926676
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.8005269
• LogD (pH = 7.4): 2.8006258
• Log P: 2.800627
• 摩尔折射率: 114.4657 cm^3
• 极化性: 38.0616 Å^3
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.41
• LOG S: -4.06
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 7