N-[(1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 600583
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H21N5OS/c1-9-12-13(18(3)17-9)16-14(21-12)19-6-4-11(5-7-19)8-15-10(2)20/h11H,4-8H2,1-3H3,(H,15,20)
• InChIKey: JOMXCELERSQLHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.226174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9665386
• LogD (pH = 7.4): 0.96663266
• Log P: 0.96663386
• 摩尔折射率: 94.3712 cm^3
• 极化性: 31.669922 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3