4-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane

• ChemBase编号: 498828
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c12nc(sc1c(nn2C)C)N1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCOC(C1)CN1CCOCC1)C
• InChI: InChI=1S/C16H25N5O2S/c1-12-14-15(19(2)18-12)17-16(24-14)21-4-3-7-23-13(11-21)10-20-5-8-22-9-6-20/h13H,3-11H2,1-2H3
• InChIKey: GEVMKQOECGBRCF-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-(morpholin-4-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(morpholin-4-ylmethyl)-1,4-oxazepane
• 别名: 1,3-dimethyl-5-[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.59809947
• LogD (pH = 7.4): 1.1623458
• Log P: 1.1773791
• 摩尔折射率: 105.4313 cm^3
• 极化性: 36.332203 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.39
• LOG S: -1.09
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 3