6-(2,5-dimethylfuran-3-yl)-N-(2-fluoroethyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 637425
• 分子式: C18H19FN4O3
• 平均质量: 358.3668632
• 单一同位素质量: 358.14411871
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCCF
• Canonical SMILES: Cc1oc(cc1c1cn2cc(nc2c(=O)n1CC=C)C(=O)NCCF)C
• InChI: InChI=1S/C18H19FN4O3/c1-4-7-23-15(13-8-11(2)26-12(13)3)10-22-9-14(17(24)20-6-5-19)21-16(22)18(23)25/h4,8-10H,1,5-7H2,2-3H3,(H,20,24)
• InChIKey: QWBGVJVMQOOGLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,5-dimethylfuran-3-yl)-N-(2-fluoroethyl)-8-oxo-7-(prop-2-en-1-yl)-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(2,5-dimethylfuran-3-yl)-N-(2-fluoroethyl)-8-oxo-7-(prop-2-en-1-yl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-allyl-6-(2,5-dimethyl-3-furyl)-N-(2-fluoroethyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.907018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.170408
• LogD (pH = 7.4): 1.1704079
• Log P: 1.170408
• 摩尔折射率: 95.529 cm^3
• 极化性: 34.446968 Å^3
• 极化表面积: 80.37 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: 4
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.45
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6