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

• ChemBase编号: 461397
• 分子式: C18H24N6S
• 平均质量: 356.48836
• 单一同位素质量: 356.1783158
• SMILES: c12c(c(nn2C)C)sc(n1)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NCC(c1cccnc1)N1CCCCC1)C
• InChI: InChI=1S/C18H24N6S/c1-13-16-17(23(2)22-13)21-18(25-16)20-12-15(14-7-6-8-19-11-14)24-9-4-3-5-10-24/h6-8,11,15H,3-5,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: RPVYQBWMWDKTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC传统名: 1,3-dimethyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrazolo[3,4-d][1,3]thiazol-5-amine
• 别名: 1,3-dimethyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.312194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.25590882
• LogD (pH = 7.4): 1.5147139
• Log P: 2.2763214
• 摩尔折射率: 112.7798 cm^3
• 极化性: 38.80216 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 2.61
• LOG S: -1.72
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 5