N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 495311
• 分子式: C15H14N4OS2
• 平均质量: 330.42786
• 单一同位素质量: 330.06090309
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1nc(sc1)c1sccc1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H14N4OS2/c20-14(10-9-22-15(17-10)11-4-3-7-21-11)18-13-8-16-12-5-1-2-6-19(12)13/h3-4,7-9H,1-2,5-6H2,(H,18,20)
• InChIKey: BRZJBEZFZRFCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.210722
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2464476
• LogD (pH = 7.4): 2.87263
• Log P: 2.9008255
• 摩尔折射率: 97.4612 cm^3
• 极化性: 33.020473 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3