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

• ChemBase编号: 774510
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(nc2n(cc(n(c2=O)CC=C(C)C)c2ccc(cc2)F)c1)C(=O)N(C)C
• Canonical SMILES: CC(=CCn1c(cn2c(c1=O)nc(c2)C(=O)N(C)C)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H21FN4O2/c1-13(2)9-10-25-17(14-5-7-15(21)8-6-14)12-24-11-16(19(26)23(3)4)22-18(24)20(25)27/h5-9,11-12H,10H2,1-4H3
• InChIKey: FCMKFKVHHMYDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-fluorophenyl)-N,N-dimethyl-7-(3-methylbut-2-en-1-yl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 6-(4-fluorophenyl)-N,N-dimethyl-7-(3-methylbut-2-en-1-yl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 6-(4-fluorophenyl)-N,N-dimethyl-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): 2.4264243
• LogD (pH = 7.4): 2.4264243
• Log P: 2.4264243
• 摩尔折射率: 103.1846 cm^3
• 极化性: 37.61194 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.73
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4