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

• ChemBase编号: 619523
• 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)NCCN1CCCC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCCN1CCCC1
• InChI: InChI=1S/C21H24FN5O3/c1-25-18(15-6-5-14(30-2)11-16(15)22)13-27-12-17(24-19(27)21(25)29)20(28)23-7-10-26-8-3-4-9-26/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,23,28)
• InChIKey: BOPLANXBWDKDCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.926376
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5069017
• LogD (pH = 7.4): 0.26705092
• Log P: 1.1082729
• 摩尔折射率: 111.193 cm^3
• 极化性: 41.216797 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -3.04
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6