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

• ChemBase编号: 835048
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c12n(cc(n(c2=O)CC=C)c2ccc(cc2)F)cc(n1)C(=O)NCC(C)C
• Canonical SMILES: C=CCn1c(cn2c(c1=O)nc(c2)C(=O)NCC(C)C)c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-4-9-25-17(14-5-7-15(21)8-6-14)12-24-11-16(23-18(24)20(25)27)19(26)22-10-13(2)3/h4-8,11-13H,1,9-10H2,2-3H3,(H,22,26)
• InChIKey: HURWFTFETLLRCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.939418
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8170552
• LogD (pH = 7.4): 2.817055
• Log P: 2.8170552
• 摩尔折射率: 102.0766 cm^3
• 极化性: 37.61203 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: 2.92
• LOG S: -4.38
• 极化表面积: 68.4 Å^2
• 可自由旋转的化学键: 6