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

• ChemBase编号: 585039
• 分子式: C12H16N6OS
• 平均质量: 292.36004
• 单一同位素质量: 292.11063016
• SMILES: c12c(c(nn2C)C)sc(n1)NCc1nc(on1)C(C)C
• Canonical SMILES: CC(c1onc(n1)CNc1sc2c(n1)n(nc2C)C)C
• InChI: InChI=1S/C12H16N6OS/c1-6(2)11-14-8(17-19-11)5-13-12-15-10-9(20-12)7(3)16-18(10)4/h6H,5H2,1-4H3,(H,13,15)
• InChIKey: JFRLTYDWVKCNLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.556331
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.32518
• LogD (pH = 7.4): 2.3256743
• Log P: 2.3256836
• 摩尔折射率: 88.8743 cm^3
• 极化性: 28.498718 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.82
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4