5-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 477049
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)NCCCNS(=O)(=O)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NCCCNC(=O)c1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C19H22N4O3S/c1-14-7-9-16(10-8-14)27(25,26)21-12-4-11-20-19(24)17-13-23-15(2)5-3-6-18(23)22-17/h3,5-10,13,21H,4,11-12H2,1-2H3,(H,20,24)
• InChIKey: GIOBQYRBELTXLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[3-(4-methylbenzenesulfonamido)propyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 5-methyl-N-(3-{[(4-methylphenyl)sulfonyl]amino}propyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.403886
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6189947
• LogD (pH = 7.4): 1.6236407
• Log P: 1.6240863
• 摩尔折射率: 105.7394 cm^3
• 极化性: 40.071087 Å^3
• 极化表面积: 92.57 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: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -4.24
• 极化表面积: 92.57 Å^2
• 可自由旋转的化学键: 6