N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine

• ChemBase编号: 356611
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CN(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)N1CCCC(C1)Nc1sc2c(n1)n(nc2C)C
• InChI: InChI=1S/C16H19N5OS2/c1-10-13-14(20(2)19-10)18-16(24-13)17-11-5-3-7-21(9-11)15(22)12-6-4-8-23-12/h4,6,8,11H,3,5,7,9H2,1-2H3,(H,17,18)
• InChIKey: KSUUTDYOGWLRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(thiophene-2-carbonyl)piperidin-3-amine
• 别名: 1,3-dimethyl-N-[1-(2-thienylcarbonyl)piperidin-3-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.080632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.318391
• LogD (pH = 7.4): 2.3188956
• Log P: 2.3189023
• 摩尔折射率: 107.5547 cm^3
• 极化性: 36.061092 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: 2.24
• LOG S: -3.75
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3