2,6-dimethyl-4-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}phenyl acetate

• ChemBase编号: 688510
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1cc(c(c(c1)C)OC(=O)C)C
• Canonical SMILES: CC(=O)Oc1c(C)cc(cc1C)CNCc1cn2c(n1)sc(n2)C
• InChI: InChI=1S/C17H20N4O2S/c1-10-5-14(6-11(2)16(10)23-13(4)22)7-18-8-15-9-21-17(19-15)24-12(3)20-21/h5-6,9,18H,7-8H2,1-4H3
• InChIKey: PGARZUWBCJGRSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}phenyl acetate
• IUPAC传统名: 2,6-dimethyl-4-{[({2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}methyl)amino]methyl}phenyl acetate
• 别名: 2,6-dimethyl-4-({[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]amino}methyl)phenyl acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68238324
• LogD (pH = 7.4): 2.3855333
• Log P: 2.9041595
• 摩尔折射率: 114.603 cm^3
• 极化性: 35.633163 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.5
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6