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

• ChemBase编号: 331503
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1nc(sc1)NC
• Canonical SMILES: CNc1scc(n1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C12H15N5OS/c1-13-12-15-8(7-19-12)11(18)16-10-6-14-9-4-2-3-5-17(9)10/h6-7H,2-5H2,1H3,(H,13,15)(H,16,18)
• InChIKey: MYJQGGAEUKXWQY-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-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: 2-(methylamino)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.606458
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.60167295
• LogD (pH = 7.4): 1.2282718
• Log P: 1.2559353
• 摩尔折射率: 75.1368 cm^3
• 极化性: 27.078623 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 0.17
• LOG S: -2.68
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 3