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

• ChemBase编号: 522901
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(nc2n(c1CNCCc1ccc(OC(C)C)cc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNCc1c(nc2n1ccs2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H28N4O2S/c1-16(2)28-18-7-5-17(6-8-18)9-10-23-15-19-20(21(27)25-11-3-4-12-25)24-22-26(19)13-14-29-22/h5-8,13-14,16,23H,3-4,9-12,15H2,1-2H3
• InChIKey: XTAFDHXXYHKOKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(propan-2-yloxy)phenyl]ethyl}({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [2-(4-isopropoxyphenyl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 2-(4-isopropoxyphenyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.103784
• LogD (pH = 7.4): 1.7317786
• Log P: 2.990087
• 摩尔折射率: 127.6769 cm^3
• 极化性: 44.221527 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.35
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7