N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 787188
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C15H16N4OS/c1-10-11(2)21-14(18-10)5-6-17-15(20)12-3-4-13-16-7-8-19(13)9-12/h3-4,7-9H,5-6H2,1-2H3,(H,17,20)
• InChIKey: NAYGHBVRWVLJLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.272642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6707726
• LogD (pH = 7.4): 1.2795789
• Log P: 1.3045418
• 摩尔折射率: 83.4067 cm^3
• 极化性: 30.717188 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: 2.15
• LOG S: -3.23
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 4