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

• ChemBase编号: 844311
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: c12n(cc(c3c(oc(c3)C)C)n(c2=O)CC=C)cc(n1)C(=O)NCC(F)F
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(F)F)c1cc(oc1C)C
• InChI: InChI=1S/C18H18F2N4O3/c1-4-5-24-14(12-6-10(2)27-11(12)3)9-23-8-13(22-16(23)18(24)26)17(25)21-7-15(19)20/h4,6,8-9,15H,1,5,7H2,2-3H3,(H,21,25)
• InChIKey: OHPKPYNVYYMSGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.864486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.435754
• LogD (pH = 7.4): 1.4357538
• Log P: 1.4357541
• 摩尔折射率: 95.4892 cm^3
• 极化性: 34.26161 Å^3
• 极化表面积: 80.37 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 81.54 Å^2