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

• ChemBase编号: 473186
• 分子式: C20H20F2N4O3
• 平均质量: 402.3946064
• 单一同位素质量: 402.15034696
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCCF)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: FCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC1CC1
• InChI: InChI=1S/C20H20F2N4O3/c1-29-13-4-5-14(15(22)8-13)17-11-25-10-16(19(27)23-7-6-21)24-18(25)20(28)26(17)9-12-2-3-12/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H,23,27)
• InChIKey: XWOSLAOQBLIGDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.907567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.665398
• LogD (pH = 7.4): 1.6653979
• Log P: 1.665398
• 摩尔折射率: 102.1751 cm^3
• 极化性: 37.645412 Å^3
• 极化表面积: 76.46 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: 1
• Log P: 1.9
• LOG S: -3.76
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7