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

• ChemBase编号: 646946
• 分子式: C20H21FN4O4
• 平均质量: 400.4035432
• 单一同位素质量: 400.15468339
• SMILES: n1(c(cn2c(nc(c2)C(=O)NCCO)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: OCCNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC1CC1
• InChI: InChI=1S/C20H21FN4O4/c1-29-13-4-5-14(15(21)8-13)17-11-24-10-16(19(27)22-6-7-26)23-18(24)20(28)25(17)9-12-2-3-12/h4-5,8,10-12,26H,2-3,6-7,9H2,1H3,(H,22,27)
• InChIKey: YQGRTCFNTSXECO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.90273
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7743062
• LogD (pH = 7.4): 0.7743061
• Log P: 0.77430624
• 摩尔折射率: 103.8672 cm^3
• 极化性: 38.52735 Å^3
• 极化表面积: 96.69 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: 1.07
• LOG S: -3.03
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 7