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

• ChemBase编号: 641533
• 分子式: C14H21N5OS
• 平均质量: 307.41444
• 单一同位素质量: 307.14668132
• SMILES: c12nc(sc1c(nn2C)C)N1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)c1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C14H21N5OS/c1-9-12-13(18(3)17-9)16-14(21-12)19-6-4-5-11(8-19)7-15-10(2)20/h11H,4-8H2,1-3H3,(H,15,20)
• InChIKey: UNSXEHBRGONHNY-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-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}piperidin-3-yl)methyl]acetamide
• 别名: N-{[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.546841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0080956
• LogD (pH = 7.4): 1.0081894
• Log P: 1.0081906
• 摩尔折射率: 94.2724 cm^3
• 极化性: 31.66993 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: 0.35
• LOG S: -3.05
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3