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

• ChemBase编号: 356852
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: c1(nc2n(c1CNCC(N1CCOCC1)c1ncccc1)ccs2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCC(c1ccccn1)N1CCOCC1)ccs2)N1CCCC1
• InChI: InChI=1S/C22H28N6O2S/c29-21(27-7-3-4-8-27)20-19(28-11-14-31-22(28)25-20)16-23-15-18(17-5-1-2-6-24-17)26-9-12-30-13-10-26/h1-2,5-6,11,14,18,23H,3-4,7-10,12-13,15-16H2
• InChIKey: MSVOBMYYLMAKFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• IUPAC传统名: [2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]({[6-(pyrrolidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amine
• 别名: 2-(4-morpholinyl)-2-(2-pyridinyl)-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: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4821383
• LogD (pH = 7.4): 0.25271422
• Log P: 0.96161383
• 摩尔折射率: 131.4511 cm^3
• 极化性: 46.07364 Å^3
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.09
• LOG S: -2.12
• 极化表面积: 75.0 Å^2
• 可自由旋转的化学键: 7