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

• ChemBase编号: 565863
• 分子式: C22H23FN4O3
• 平均质量: 410.4414232
• 单一同位素质量: 410.17541884
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCC1=CCCCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCC1=CCCCC1
• InChI: InChI=1S/C22H23FN4O3/c1-26-19(16-9-8-15(30-2)10-17(16)23)13-27-12-18(25-20(27)22(26)29)21(28)24-11-14-6-4-3-5-7-14/h6,8-10,12-13H,3-5,7,11H2,1-2H3,(H,24,28)
• InChIKey: RGKLDZHOJXRHEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4704885
• LogD (pH = 7.4): 2.4704883
• Log P: 2.4704885
• 摩尔折射率: 112.1509 cm^3
• 极化性: 41.27081 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.87
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5