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

• ChemBase编号: 729192
• 分子式: C16H21N5S2
• 平均质量: 347.50144
• 单一同位素质量: 347.1238377
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CCN(CC1)Cc1cccs1)C
• InChI: InChI=1S/C16H21N5S2/c1-11-14-15(20(2)19-11)18-16(23-14)17-12-5-7-21(8-6-12)10-13-4-3-9-22-13/h3-4,9,12H,5-8,10H2,1-2H3,(H,17,18)
• InChIKey: HUHLYWCCUDSRMO-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-(thiophen-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(thiophen-2-ylmethyl)piperidin-4-amine
• 别名: 1,3-dimethyl-N-[1-(2-thienylmethyl)piperidin-4-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.502131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.1217177E-4
• LogD (pH = 7.4): 1.7677383
• Log P: 2.5049036
• 摩尔折射率: 107.4464 cm^3
• 极化性: 36.525448 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.18
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4