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

• ChemBase编号: 705332
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12n(nc(s1)C)cc(n2)CNCc1c(c(c(cc1C)C)COC(=O)C)C
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCc1nc2n(c1)nc(s2)C)C
• InChI: InChI=1S/C19H24N4O2S/c1-11-6-12(2)18(10-25-15(5)24)13(3)17(11)8-20-7-16-9-23-19(21-16)26-14(4)22-23/h6,9,20H,7-8,10H2,1-5H3
• InChIKey: YXVUWELIGLVRAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0818446
• LogD (pH = 7.4): 2.812802
• Log P: 3.4840956
• 摩尔折射率: 124.4792 cm^3
• 极化性: 39.244907 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.4
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 7