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

• ChemBase编号: 380132
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: c12nc(sc1c(nn2C)C)N1CC(OCCC1)CN1CCCCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCOC(C1)CN1CCCCC1)C
• InChI: InChI=1S/C17H27N5OS/c1-13-15-16(20(2)19-13)18-17(24-15)22-9-6-10-23-14(12-22)11-21-7-4-3-5-8-21/h14H,3-12H2,1-2H3
• InChIKey: SJWOGRBIYGXMDI-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-(piperidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-2-(piperidin-1-ylmethyl)-1,4-oxazepane
• 别名: 1,3-dimethyl-5-[2-(piperidin-1-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.3036919
• LogD (pH = 7.4): 1.4677818
• Log P: 2.2462456
• 摩尔折射率: 108.4988 cm^3
• 极化性: 37.45203 Å^3
• 极化表面积: 46.42 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: 4
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.48
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 3