6-(4-fluorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-N-(2-methylpropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 623212
• 分子式: C23H27FN4O2
• 平均质量: 410.4844832
• 单一同位素质量: 410.21180434
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)c1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1nc2n(c1)cc(n(c2=O)CC=C(C)C)c1ccc(cc1)F)C)C
• InChI: InChI=1S/C23H27FN4O2/c1-15(2)10-11-28-20(17-6-8-18(24)9-7-17)14-27-13-19(25-21(27)23(28)30)22(29)26(5)12-16(3)4/h6-10,13-14,16H,11-12H2,1-5H3
• InChIKey: GRFNAGYEUWTREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-N-(2-methylpropyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N-methyl-7-(3-methylbut-2-en-1-yl)-N-(2-methylpropyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-N-isobutyl-N-methyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6707275
• LogD (pH = 7.4): 3.6707275
• Log P: 3.6707275
• 摩尔折射率: 116.9288 cm^3
• 极化性: 43.118553 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.57
• LOG S: -5.24
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6