2-methyl-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 602238
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCCc1csc(n1)c1ccncc1
• InChI: InChI=1S/C19H17N5OS/c1-13-10-24-11-15(2-3-17(24)22-13)18(25)21-9-6-16-12-26-19(23-16)14-4-7-20-8-5-14/h2-5,7-8,10-12H,6,9H2,1H3,(H,21,25)
• InChIKey: UTNQLLJHZANUCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.274253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8137013
• LogD (pH = 7.4): 1.452964
• Log P: 1.4740843
• 摩尔折射率: 111.4459 cm^3
• 极化性: 38.321198 Å^3
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.8
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5