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

• ChemBase编号: 351984
• 分子式: C15H19N7S
• 平均质量: 329.42326
• 单一同位素质量: 329.14226464
• SMILES: c12nc(sc1c(nn2C)C)N1CCN(c2ncccn2)CCC1
• Canonical SMILES: Cc1nn(c2c1sc(n2)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C15H19N7S/c1-11-12-13(20(2)19-11)18-15(23-12)22-8-4-7-21(9-10-22)14-16-5-3-6-17-14/h3,5-6H,4,7-10H2,1-2H3
• InChIKey: WCNZXHXBHHUCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrimidin-2-yl)-1,4-diazepane
• IUPAC传统名: 1-{dimethylpyrazolo[3,4-d][1,3]thiazol-5-yl}-4-(pyrimidin-2-yl)-1,4-diazepane
• 别名: 1,3-dimethyl-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)-1H-pyrazolo[3,4-d][1,3]thiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0272071
• LogD (pH = 7.4): 2.0294552
• Log P: 2.0294838
• 摩尔折射率: 102.7519 cm^3
• 极化性: 33.87523 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.24
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 2