7-(cyclopropylmethyl)-N-ethyl-6-(2-fluoro-4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 753756
• 分子式: C20H21FN4O3
• 平均质量: 384.4041432
• 单一同位素质量: 384.15976877
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCC)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: CCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC1CC1
• InChI: InChI=1S/C20H21FN4O3/c1-3-22-19(26)16-10-24-11-17(14-7-6-13(28-2)8-15(14)21)25(9-12-4-5-12)20(27)18(24)23-16/h6-8,10-12H,3-5,9H2,1-2H3,(H,22,26)
• InChIKey: HNOATMSVDGFOGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-ethyl-6-(2-fluoro-4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-ethyl-6-(2-fluoro-4-methoxyphenyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-ethyl-6-(2-fluoro-4-methoxyphenyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.947276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8212161
• LogD (pH = 7.4): 1.8212161
• Log P: 1.8212162
• 摩尔折射率: 102.3235 cm^3
• 极化性: 37.85769 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.79
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6