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

• ChemBase编号: 351855
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c12c(c(nn2C)C)sc(n1)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)NC1CCCN(C1)c1ncccn1)C
• InChI: InChI=1S/C15H19N7S/c1-10-12-13(21(2)20-10)19-15(23-12)18-11-5-3-8-22(9-11)14-16-6-4-7-17-14/h4,6-7,11H,3,5,8-9H2,1-2H3,(H,18,19)
• InChIKey: QUSUDGJISXWTJC-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-(pyrimidin-2-yl)piperidin-3-amine
• IUPAC传统名: N-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-1-(pyrimidin-2-yl)piperidin-3-amine
• 别名: 1,3-dimethyl-N-(1-pyrimidin-2-ylpiperidin-3-yl)-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

理论计算性质

JChem

• Acid pKa: 14.080748
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9686656
• LogD (pH = 7.4): 1.971314
• Log P: 1.9713479
• 摩尔折射率: 102.8319 cm^3
• 极化性: 33.874947 Å^3
• 极化表面积: 71.76 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: 4
• 质子供体: 1
• Log P: 2.56
• LOG S: -3.79
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 3