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

• ChemBase编号: 381162
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12nc(nc(c1cnn2C)NC(c1nc(no1)CC(C)C)C)C(C)C
• Canonical SMILES: CC(Cc1noc(n1)C(Nc1nc(nc2c1cnn2C)C(C)C)C)C
• InChI: InChI=1S/C17H25N7O/c1-9(2)7-13-20-17(25-23-13)11(5)19-15-12-8-18-24(6)16(12)22-14(21-15)10(3)4/h8-11H,7H2,1-6H3,(H,19,21,22)
• InChIKey: KKPRGPIMTCATPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.935368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8463943
• LogD (pH = 7.4): 3.846511
• Log P: 3.8465123
• 摩尔折射率: 109.6896 cm^3
• 极化性: 36.226585 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: 2.2
• LOG S: -3.58
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6