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

• ChemBase编号: 551467
• 分子式: C18H25N7O3
• 平均质量: 387.4362
• 单一同位素质量: 387.2018877
• SMILES: c1(c2c(nc(n1)C(C)C)n(nc2)C)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1nc(nc2c1cnn2C)C(C)C
• InChI: InChI=1S/C18H25N7O3/c1-11(2)16-21-17-13(8-19-24(17)3)18(22-16)25-5-6-27-12(9-25)7-15-20-14(10-26-4)23-28-15/h8,11-12H,5-7,9-10H2,1-4H3
• InChIKey: WYIKZVCHJHCGRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.3199115
• LogD (pH = 7.4): 2.3199966
• Log P: 2.3199975
• 摩尔折射率: 115.5515 cm^3
• 极化性: 38.78992 Å^3
• 极化表面积: 104.22 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: 8
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.68
• 极化表面积: 104.22 Å^2
• 可自由旋转的化学键: 6