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

• ChemBase编号: 620192
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(CC1)CCc1ccccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C19H25N5S/c1-14-17-18(23(2)22-14)21-19(25-17)20-16-9-12-24(13-10-16)11-8-15-6-4-3-5-7-15/h3-7,16H,8-13H2,1-2H3,(H,20,21)
• InChIKey: MJBJYQSSZBNEKO-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-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(2-phenylethyl)piperidin-4-amine
• 别名: 1,3-dimethyl-N-[1-(2-phenylethyl)piperidin-4-yl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.502148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.04704753
• LogD (pH = 7.4): 1.8062632
• Log P: 2.8806834
• 摩尔折射率: 115.3115 cm^3
• 极化性: 39.627377 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -3.95
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 5