N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 727602
• 分子式: C21H20N4OS
• 平均质量: 376.4747
• 单一同位素质量: 376.13578228
• SMILES: c1(cn2c(nc(c2)c2ccccc2)cc1)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)CCc1scnc1C
• InChI: InChI=1S/C21H20N4OS/c1-15-19(27-14-22-15)10-11-24(2)21(26)17-8-9-20-23-18(13-25(20)12-17)16-6-4-3-5-7-16/h3-9,12-14H,10-11H2,1-2H3
• InChIKey: XLSVIOWESQDHMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8375218
• LogD (pH = 7.4): 3.023341
• Log P: 3.0263543
• 摩尔折射率: 108.6344 cm^3
• 极化性: 41.719418 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.92
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5