methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

• ChemBase编号: 397831
• 分子式: C20H25N5O2S
• 平均质量: 399.5098
• 单一同位素质量: 399.17289607
• SMILES: c1(c(n2c(n1)c(ccc2)C)CN(Cc1nc(sc1)C)C)C(=O)N1CCOCC1
• Canonical SMILES: CN(Cc1c(nc2n1cccc2C)C(=O)N1CCOCC1)Cc1csc(n1)C
• InChI: InChI=1S/C20H25N5O2S/c1-14-5-4-6-25-17(12-23(3)11-16-13-28-15(2)21-16)18(22-19(14)25)20(26)24-7-9-27-10-8-24/h4-6,13H,7-12H2,1-3H3
• InChIKey: HMNMTWOKCRXYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• IUPAC传统名: methyl[(2-methyl-1,3-thiazol-4-yl)methyl]{[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine
• 别名: N-methyl-1-[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6576164
• LogD (pH = 7.4): 1.1746576
• Log P: 1.1875135
• 摩尔折射率: 110.7116 cm^3
• 极化性: 41.426178 Å^3
• 极化表面积: 62.97 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: 6
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.92
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 5