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

• ChemBase编号: 482481
• 分子式: C19H21FN4OS
• 平均质量: 372.4596432
• 单一同位素质量: 372.14201053
• SMILES: c1(nc2n(c1CNC(c1ccc(cc1)F)C)ccs2)C(=O)N1CCCC1
• Canonical SMILES: Fc1ccc(cc1)C(NCc1c(nc2n1ccs2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H21FN4OS/c1-13(14-4-6-15(20)7-5-14)21-12-16-17(18(25)23-8-2-3-9-23)22-19-24(16)10-11-26-19/h4-7,10-11,13,21H,2-3,8-9,12H2,1H3
• InChIKey: XIGBWJUZVUIXJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39610964
• LogD (pH = 7.4): 2.1050973
• Log P: 2.644991
• 摩尔折射率: 111.9265 cm^3
• 极化性: 37.783463 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -4.55
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5