6-(2-chlorophenyl)-7-methyl-8-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 493286
• 分子式: C19H16ClN5O2S
• 平均质量: 413.88064
• 单一同位素质量: 413.07132346
• SMILES: c12n(cc(n(c2=O)C)c2c(Cl)cccc2)cc(n1)C(=O)NCCc1nccs1
• Canonical SMILES: O=C(c1cn2c(n1)c(=O)n(c(c2)c1ccccc1Cl)C)NCCc1nccs1
• InChI: InChI=1S/C19H16ClN5O2S/c1-24-15(12-4-2-3-5-13(12)20)11-25-10-14(23-17(25)19(24)27)18(26)22-7-6-16-21-8-9-28-16/h2-5,8-11H,6-7H2,1H3,(H,22,26)
• InChIKey: XDJPXWDUWAIPIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-chlorophenyl)-7-methyl-8-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2-chlorophenyl)-7-methyl-8-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(2-chlorophenyl)-7-methyl-8-oxo-N-[2-(1,3-thiazol-2-yl)ethyl]-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.938267
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9959058
• LogD (pH = 7.4): 1.9962851
• Log P: 1.9962901
• 摩尔折射率: 107.6055 cm^3
• 极化性: 40.137413 Å^3
• 极化表面积: 80.12 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: 2.18
• LOG S: -4.08
• 极化表面积: 81.29 Å^2
• 可自由旋转的化学键: 5