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

• ChemBase编号: 430655
• 分子式: C18H15N5OS
• 平均质量: 349.4096
• 单一同位素质量: 349.09973113
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCCc1nc(sc1)c1cnccc1
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C18H15N5OS/c24-17(14-3-4-16-20-8-9-23(16)11-14)21-7-5-15-12-25-18(22-15)13-2-1-6-19-10-13/h1-4,6,8-12H,5,7H2,(H,21,24)
• InChIKey: PEXWXASRJOXPGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.273053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6980491
• LogD (pH = 7.4): 1.317611
• Log P: 1.3427142
• 摩尔折射率: 106.8544 cm^3
• 极化性: 36.55985 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: 2.0
• LOG S: -3.46
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 5