4-(pyridin-4-yl)-3H,4H,6H,7H,8H,9H,10H-2λ6,1,3,5-[1λ6,2,4,6]thiatriazino[4,3-a]azepine-2,2-dione

• ChemBase编号: 256024
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: S1(=O)(=O)N=C2N(C(N1)c1ccncc1)CCCCC2
• Canonical SMILES: O=S1(=O)N=C2CCCCCN2C(N1)c1ccncc1
• InChI: InChI=1S/C12H16N4O2S/c17-19(18)14-11-4-2-1-3-9-16(11)12(15-19)10-5-7-13-8-6-10/h5-8,12,15H,1-4,9H2
• InChIKey: KJRDDULSZCFHRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-4-yl)-3H,4H,6H,7H,8H,9H,10H-2λ^6,1,3,5-[1λ^6,2,4,6]thiatriazino[4,3-a]azepine-2,2-dione
• IUPAC传统名: 4-(pyridin-4-yl)-3H,4H,6H,7H,8H,9H,10H-2λ^6,1,3,5-[1λ^6,2,4,6]thiatriazino[4,3-a]azepine-2,2-dione
• 别名: 4-pyridin-4-yl-3,4,7,8,9,10-hexahydro-6H-[1,2,4,6]thiatriazino[4,3-a]azepine 2,2-dioxide

登记号

• MDL号: MFCD06338942
• PubChem SID: 164311934
• PubChem CID: 2998680

理论计算性质

• Acid pKa: 7.6363196
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.105701245
• LogD (pH = 7.4): -0.03895582
• Log P: 0.15558489
• 摩尔折射率: 70.6743 cm^3
• 极化性: 28.080027 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 176 - 178°C
• 疏水性(logP): 1.69

产品相关信息

• 纯度: 95%