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

• ChemBase编号: 576070
• 分子式: C21H24FN5O3
• 平均质量: 413.4453632
• 单一同位素质量: 413.18631787
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCC1CCNCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCC1CCNCC1
• InChI: InChI=1S/C21H24FN5O3/c1-26-18(15-4-3-14(30-2)9-16(15)22)12-27-11-17(25-19(27)21(26)29)20(28)24-10-13-5-7-23-8-6-13/h3-4,9,11-13,23H,5-8,10H2,1-2H3,(H,24,28)
• InChIKey: VTZCEANVOXJLFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.940225
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.433076
• LogD (pH = 7.4): -1.765422
• Log P: 0.7881899
• 摩尔折射率: 110.6073 cm^3
• 极化性: 41.2168 Å^3
• 极化表面积: 88.49 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: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.19
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5