8-oxo-7-(prop-2-en-1-yl)-N-propyl-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 710198
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12n(cc(n(c2=O)CC=C)c2sccc2)cc(n1)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1cccs1)CC=C
• InChI: InChI=1S/C17H18N4O2S/c1-3-7-18-16(22)12-10-20-11-13(14-6-5-9-24-14)21(8-4-2)17(23)15(20)19-12/h4-6,9-11H,2-3,7-8H2,1H3,(H,18,22)
• InChIKey: YMMGQLZXFQEWHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-oxo-7-(prop-2-en-1-yl)-N-propyl-6-(thiophen-2-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 8-oxo-7-(prop-2-en-1-yl)-N-propyl-6-(thiophen-2-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-8-oxo-N-propyl-6-(2-thienyl)-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.942886
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.222262
• LogD (pH = 7.4): 2.2222617
• Log P: 2.222262
• 摩尔折射率: 94.2785 cm^3
• 极化性: 34.778732 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.24
• LOG S: -3.61
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6