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

• ChemBase编号: 634816
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: n1(c(cn2c(nc(c2)C(=O)N(CCC)C)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: CCCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC1CC1)C
• InChI: InChI=1S/C22H25FN4O3/c1-4-9-25(2)21(28)18-12-26-13-19(16-8-7-15(30-3)10-17(16)23)27(11-14-5-6-14)22(29)20(26)24-18/h7-8,10,12-14H,4-6,9,11H2,1-3H3
• InChIKey: NMBHNBSEHOOXSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5674145
• LogD (pH = 7.4): 2.5674145
• Log P: 2.5674145
• 摩尔折射率: 111.7442 cm^3
• 极化性: 41.518085 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -4.09
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7