2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

• ChemBase编号: 701509
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c1(c(c(cc(n1)C)C)C#N)N1CCN(Cc2c3nsnc3ccc2)CC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCN(CC1)Cc1cccc2c1nsn2)C
• InChI: InChI=1S/C19H20N6S/c1-13-10-14(2)21-19(16(13)11-20)25-8-6-24(7-9-25)12-15-4-3-5-17-18(15)23-26-22-17/h3-5,10H,6-9,12H2,1-2H3
• InChIKey: MKOFCASRXHPLFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
• 别名: 2-[4-(2,1,3-benzothiadiazol-4-ylmethyl)piperazin-1-yl]-4,6-dimethylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.45251
• LogD (pH = 7.4): 3.5967252
• Log P: 3.6741843
• 摩尔折射率: 105.1426 cm^3
• 极化性: 39.99178 Å^3
• 极化表面积: 68.94 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: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.65
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 3