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

• ChemBase编号: 633780
• 分子式: C18H16N6OS
• 平均质量: 364.42424
• 单一同位素质量: 364.11063016
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCCc1nc(sc1)c1ncccn1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C18H16N6OS/c1-12-9-24-10-13(3-4-15(24)22-12)17(25)21-8-5-14-11-26-18(23-14)16-19-6-2-7-20-16/h2-4,6-7,9-11H,5,8H2,1H3,(H,21,25)
• InChIKey: JZOPOZCNWKIHPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.274253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.963882
• LogD (pH = 7.4): 1.613367
• Log P: 1.6346345
• 摩尔折射率: 120.542 cm^3
• 极化性: 36.81603 Å^3
• 极化表面积: 85.07 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.02
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5