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

• ChemBase编号: 839696
• 分子式: C15H15ClN4OS
• 平均质量: 334.8238
• 单一同位素质量: 334.0655098
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCc1sc(c(n1)C)Cl
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCc1sc(c(n1)C)Cl
• InChI: InChI=1S/C15H15ClN4OS/c1-9-3-4-12-19-11(8-20(12)7-9)15(21)17-6-5-13-18-10(2)14(16)22-13/h3-4,7-8H,5-6H2,1-2H3,(H,17,21)
• InChIKey: NDWZUHOJJNXYQE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.672052
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.318889
• LogD (pH = 7.4): 2.3278775
• Log P: 2.3279934
• 摩尔折射率: 86.9843 cm^3
• 极化性: 32.708076 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.3
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4