3-fluoro-N,6-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 463889
• 分子式: C20H22FN3OS
• 平均质量: 371.4715832
• 单一同位素质量: 371.14676156
• SMILES: c1(c(n2c(n1)ccc(c2)C)F)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1nc2n(c1F)cc(cc2)C)C
• InChI: InChI=1S/C20H22FN3OS/c1-14-5-8-16(9-6-14)26-12-4-11-23(3)20(25)18-19(21)24-13-15(2)7-10-17(24)22-18/h5-10,13H,4,11-12H2,1-3H3
• InChIKey: POVBDFOQZAJFCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N,6-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N,6-dimethyl-N-{3-[(4-methylphenyl)sulfanyl]propyl}imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N,6-dimethyl-N-{3-[(4-methylphenyl)thio]propyl}imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8876748
• LogD (pH = 7.4): 3.887819
• Log P: 3.8878207
• 摩尔折射率: 106.452 cm^3
• 极化性: 39.315422 Å^3
• 极化表面积: 37.61 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: 2
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.98
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6