(2,1,3-benzothiadiazol-5-ylmethyl)({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 498716
• 分子式: C18H18N6OS2
• 平均质量: 398.50512
• 单一同位素质量: 398.09835123
• SMILES: c1(nc2n(c1CNCc1cc3c(nsn3)cc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1ccc3c(c1)nsn3)ccs2)N1CCCC1
• InChI: InChI=1S/C18H18N6OS2/c25-17(23-5-1-2-6-23)16-15(24-7-8-26-18(24)20-16)11-19-10-12-3-4-13-14(9-12)22-27-21-13/h3-4,7-9,19H,1-2,5-6,10-11H2
• InChIKey: DKAXQERSTDPJBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.023337064
• LogD (pH = 7.4): 1.7228155
• Log P: 2.2293432
• 摩尔折射率: 117.7737 cm^3
• 极化性: 40.738487 Å^3
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.76
• LOG S: -4.14
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5