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

• ChemBase编号: 376156
• 分子式: C17H22N6S
• 平均质量: 342.46178
• 单一同位素质量: 342.16266573
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C17H22N6S/c1-12-15-16(22(2)21-12)20-17(24-15)19-14-5-8-23(9-6-14)11-13-4-3-7-18-10-13/h3-4,7,10,14H,5-6,8-9,11H2,1-2H3,(H,19,20)
• InChIKey: YGYCRGIPYKBSMF-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-(pyridin-3-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(pyridin-3-ylmethyl)piperidin-4-amine
• 别名: 1,3-dimethyl-N-[1-(pyridin-3-ylmethyl)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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.62909377
• LogD (pH = 7.4): 1.0135182
• Log P: 1.3743498
• 摩尔折射率: 108.3996 cm^3
• 极化性: 36.962593 Å^3
• 极化表面积: 58.87 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: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -0.84
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 4