N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 448548
• 分子式: C19H16N4OS
• 平均质量: 348.42154
• 单一同位素质量: 348.10448215
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(cs1)c1ccccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1scc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4OS/c24-19(15-6-7-17-20-10-11-23(17)12-15)21-9-8-18-22-16(13-25-18)14-4-2-1-3-5-14/h1-7,10-13H,8-9H2,(H,21,24)
• InChIKey: PARCQAORXLXREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-(4-phenyl-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): 1.9277505
• LogD (pH = 7.4): 2.5354378
• Log P: 2.5603867
• 摩尔折射率: 98.5231 cm^3
• 极化性: 38.117924 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.29
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 5