2-{[7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}acetamide

• ChemBase编号: 462487
• 分子式: C20H20FN5O4
• 平均质量: 413.4023032
• 单一同位素质量: 413.14993237
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCC(=O)N)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)NCC(=O)N
• InChI: InChI=1S/C20H20FN5O4/c1-30-12-4-5-13(14(21)6-12)16-10-25-9-15(19(28)23-7-17(22)27)24-18(25)20(29)26(16)8-11-2-3-11/h4-6,9-11H,2-3,7-8H2,1H3,(H2,22,27)(H,23,28)
• InChIKey: MPBPROQXRRXGIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazin-2-yl]formamido}acetamide
• IUPAC传统名: 2-{[7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-8-oxoimidazo[1,2-a]pyrazin-2-yl]formamido}acetamide
• 别名: N-(2-amino-2-oxoethyl)-7-(cyclopropylmethyl)-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: 13.842002
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.1354489
• LogD (pH = 7.4): 0.1354488
• Log P: 0.13544892
• 摩尔折射率: 105.4817 cm^3
• 极化性: 39.15156 Å^3
• 极化表面积: 119.55 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.93
• 极化表面积: 120.72 Å^2
• 可自由旋转的化学键: 7