6-chloro-2-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 567089
• 分子式: C13H17ClN4O3S
• 平均质量: 344.81708
• 单一同位素质量: 344.0709891
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NCCN(S(=O)(=O)C)C
• Canonical SMILES: CN(S(=O)(=O)C)CCNC(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C13H17ClN4O3S/c1-9-12(18-8-10(14)4-5-11(18)16-9)13(19)15-6-7-17(2)22(3,20)21/h4-5,8H,6-7H2,1-3H3,(H,15,19)
• InChIKey: YEXURXQILQSIBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-2-methyl-N-[2-(N-methylmethanesulfonamido)ethyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-2-methyl-N-{2-[methyl(methylsulfonyl)amino]ethyl}imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.910531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8342151
• LogD (pH = 7.4): -0.77101296
• Log P: -0.7701406
• 摩尔折射率: 85.0766 cm^3
• 极化性: 32.589535 Å^3
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.94
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 4