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

• ChemBase编号: 410832
• 分子式: C19H21N3OS
• 平均质量: 339.45454
• 单一同位素质量: 339.14053331
• SMILES: c1(cn2c(ncc2)cc1)C(=O)N(CCCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCCN(C(=O)c1ccc2n(c1)ccn2)C
• InChI: InChI=1S/C19H21N3OS/c1-15-4-7-17(8-5-15)24-13-3-11-21(2)19(23)16-6-9-18-20-10-12-22(18)14-16/h4-10,12,14H,3,11,13H2,1-2H3
• InChIKey: JPHCCCJPXOYTOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3285217
• LogD (pH = 7.4): 2.9325504
• Log P: 2.957083
• 摩尔折射率: 101.6119 cm^3
• 极化性: 37.89002 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: 2.9
• LOG S: -4.15
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 6