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

• ChemBase编号: 432410
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c1(C(=O)Nc2n3c(nc2)CCCC3)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C13H16N4O2S/c1-8-11(20-13(15-8)19-2)12(18)16-10-7-14-9-5-3-4-6-17(9)10/h7H,3-6H2,1-2H3,(H,16,18)
• InChIKey: YSPGXWKQXYTPRI-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-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• 别名: 2-methoxy-4-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.442863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8448455
• LogD (pH = 7.4): 1.4751093
• Log P: 1.5034451
• 摩尔折射率: 76.1538 cm^3
• 极化性: 28.41239 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.41
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 3