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

• ChemBase编号: 834225
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: c12c(nc(nc1N(CCc1nc(on1)C(C)C)C)COC)n(nc2)C
• Canonical SMILES: COCc1nc(N(CCc2noc(n2)C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H23N7O2/c1-10(2)16-20-12(21-25-16)6-7-22(3)14-11-8-17-23(4)15(11)19-13(18-14)9-24-5/h8,10H,6-7,9H2,1-5H3
• InChIKey: IWXBOZILYOHLSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5510464
• LogD (pH = 7.4): 2.5518682
• Log P: 2.5518787
• 摩尔折射率: 106.8068 cm^3
• 极化性: 35.112915 Å^3
• 极化表面积: 94.99 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: 0
• Log P: 0.11
• LOG S: -3.12
• 极化表面积: 94.99 Å^2
• 可自由旋转的化学键: 7