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

• ChemBase编号: 375155
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: n1c(onc1C(C)C)C(Nc1c2c(nc(n1)COC)n(nc2)C)C
• Canonical SMILES: COCc1nc(NC(c2onc(n2)C(C)C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H21N7O2/c1-8(2)12-20-15(24-21-12)9(3)17-13-10-6-16-22(4)14(10)19-11(18-13)7-23-5/h6,8-9H,7H2,1-5H3,(H,17,18,19)
• InChIKey: FXSBBLSPIANWGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.639682
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.2397928
• LogD (pH = 7.4): 2.2398026
• Log P: 2.2398026
• 摩尔折射率: 102.3665 cm^3
• 极化性: 33.355736 Å^3
• 极化表面积: 103.78 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: 7
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.15
• 极化表面积: 103.78 Å^2
• 可自由旋转的化学键: 6