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

• ChemBase编号: 529056
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: c12c(nc(nc1N(CCc1nc(on1)C(C)C)C)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(N(CCc2noc(n2)C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H25N7O/c1-6-7-13-19-15(12-10-18-24(5)16(12)20-13)23(4)9-8-14-21-17(11(2)3)25-22-14/h10-11H,6-9H2,1-5H3
• InChIKey: OBWOCZNLZMEMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7430322
• LogD (pH = 7.4): 3.8491213
• Log P: 3.8506577
• 摩尔折射率: 109.5813 cm^3
• 极化性: 36.151283 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.84
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 7