6-(4-fluorophenyl)-7-methyl-8-oxo-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 379440
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c12n(cc(n(c2=O)C)c2ccc(cc2)F)cc(n1)C(=O)NCC[C@@H]1NCCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn2cc(nc2c(=O)n1C)C(=O)NCC[C@H]1CCCN1
• InChI: InChI=1S/C20H22FN5O2/c1-25-17(13-4-6-14(21)7-5-13)12-26-11-16(24-18(26)20(25)28)19(27)23-10-8-15-3-2-9-22-15/h4-7,11-12,15,22H,2-3,8-10H2,1H3,(H,23,27)/t15-/m1/s1
• InChIKey: SYMMLJSIRSSKMD-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-7-methyl-8-oxo-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-7-methyl-8-oxo-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-7-methyl-8-oxo-N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.944131
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2380648
• LogD (pH = 7.4): -2.144486
• Log P: 1.0026231
• 摩尔折射率: 103.9707 cm^3
• 极化性: 38.671097 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.02
• LOG S: -2.87
• 极化表面积: 80.43 Å^2
• 可自由旋转的化学键: 5