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

• ChemBase编号: 431735
• 分子式: C15H20N6O3S
• 平均质量: 364.4227
• 单一同位素质量: 364.13175953
• SMILES: c12nc(sc1c(nn2C)C)N1CC(Cc2nc(no2)COC)OCC1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C15H20N6O3S/c1-9-13-14(20(2)18-9)17-15(25-13)21-4-5-23-10(7-21)6-12-16-11(8-22-3)19-24-12/h10H,4-8H2,1-3H3
• InChIKey: WVDINULKCNMXQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine
• 别名: 5-(2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholin-4-yl)-1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.5150808
• LogD (pH = 7.4): 1.515172
• Log P: 1.5151731
• 摩尔折射率: 103.8052 cm^3
• 极化性: 34.750828 Å^3
• 极化表面积: 91.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.12
• 极化表面积: 91.33 Å^2
• 可自由旋转的化学键: 5