[2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 579169
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(nc2n(c1CNCCc1nc(c(s1)C)C)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1sc(c(n1)C)C)cccc2)N1CCOCC1
• InChI: InChI=1S/C20H25N5O2S/c1-14-15(2)28-18(22-14)6-7-21-13-16-19(20(26)24-9-11-27-12-10-24)23-17-5-3-4-8-25(16)17/h3-5,8,21H,6-7,9-13H2,1-2H3
• InChIKey: YENXNPBVAJWKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6807228
• LogD (pH = 7.4): -0.029333418
• Log P: 1.1739178
• 摩尔折射率: 110.1314 cm^3
• 极化性: 41.34421 Å^3
• 极化表面积: 71.76 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: 6
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.87
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6