[(2-phenyl-1,3-thiazol-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine

• ChemBase编号: 527517
• 分子式: C21H21N5OS2
• 平均质量: 423.55434
• 单一同位素质量: 423.11875232
• SMILES: c1(nc2n(c1CNCc1nc(sc1)c1ccccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1csc(n1)c1ccccc1)ccs2)N1CCCC1
• InChI: InChI=1S/C21H21N5OS2/c27-20(25-8-4-5-9-25)18-17(26-10-11-28-21(26)24-18)13-22-12-16-14-29-19(23-16)15-6-2-1-3-7-15/h1-3,6-7,10-11,14,22H,4-5,8-9,12-13H2
• InChIKey: FSWGOBACPSZASO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-phenyl-1,3-thiazol-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [(2-phenyl-1,3-thiazol-4-yl)methyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 1-(2-phenyl-1,3-thiazol-4-yl)-N-{[6-(1-pyrrolidinylcarbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6643475
• LogD (pH = 7.4): 2.7780337
• Log P: 2.850749
• 摩尔折射率: 137.0791 cm^3
• 极化性: 44.30962 Å^3
• 极化表面积: 62.53 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: 1.37
• LOG S: -5.45
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6