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

• ChemBase编号: 600044
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: n1(c(cn2c(nc(c2)C(=O)N(CC)C)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: CCN(C(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC1CC1)C
• InChI: InChI=1S/C21H23FN4O3/c1-4-24(2)20(27)17-11-25-12-18(15-8-7-14(29-3)9-16(15)22)26(10-13-5-6-13)21(28)19(25)23-17/h7-9,11-13H,4-6,10H2,1-3H3
• InChIKey: NJRBLWFJHDDIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-N-ethyl-6-(2-fluoro-4-methoxyphenyl)-N-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-N-ethyl-6-(2-fluoro-4-methoxyphenyl)-N-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-N-ethyl-6-(2-fluoro-4-methoxyphenyl)-N-methyl-8-oxo-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): 2.0448923
• LogD (pH = 7.4): 2.0448923
• Log P: 2.0448923
• 摩尔折射率: 107.2202 cm^3
• 极化性: 39.687195 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 1.67
• LOG S: -3.53
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6