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

• ChemBase编号: 560260
• 分子式: C19H20N6OS2
• 平均质量: 412.5317
• 单一同位素质量: 412.11400129
• SMILES: c1(c(n2c(n1)scc2)CN(Cc1cc2c(nsn2)cc1)C)C(=O)N1CCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccs2)C(=O)N1CCCC1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C19H20N6OS2/c1-23(11-13-4-5-14-15(10-13)22-28-21-14)12-16-17(18(26)24-6-2-3-7-24)20-19-25(16)8-9-27-19/h4-5,8-10H,2-3,6-7,11-12H2,1H3
• InChIKey: HFLHXISVJXALAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[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)(methyl){[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl)methyl{[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: 0
• LogD (pH = 5.5): 1.0257047
• LogD (pH = 7.4): 2.4424012
• Log P: 2.612391
• 摩尔折射率: 123.0684 cm^3
• 极化性: 42.57439 Å^3
• 极化表面积: 66.63 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: 0
• Log P: 1.84
• LOG S: -2.71
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5