6-chloro-N,N-dimethyl-3-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 555738
• 分子式: C20H20ClN5OS2
• 平均质量: 445.9887
• 单一同位素质量: 445.07977997
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN(Cc1nc(sc1)c1sccc1)C)C(=O)N(C)C
• Canonical SMILES: CN(Cc1c(nc2n1cc(Cl)cc2)C(=O)N(C)C)Cc1csc(n1)c1cccs1
• InChI: InChI=1S/C20H20ClN5OS2/c1-24(2)20(27)18-15(26-9-13(21)6-7-17(26)23-18)11-25(3)10-14-12-29-19(22-14)16-5-4-8-28-16/h4-9,12H,10-11H2,1-3H3
• InChIKey: NMWMMZVXFNLANI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-{[methyl({[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl})amino]methyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-[(methyl{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5844486
• LogD (pH = 7.4): 3.159915
• Log P: 3.1754909
• 摩尔折射率: 128.9515 cm^3
• 极化性: 45.089794 Å^3
• 极化表面积: 53.74 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: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.25
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 6