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

• ChemBase编号: 379844
• 分子式: C22H25FN4O3
• 平均质量: 412.4573032
• 单一同位素质量: 412.1910689
• SMILES: n1(c(cn2c(nc(c2)C(=O)NC(CC)C)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: CCC(NC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC1CC1)C
• InChI: InChI=1S/C22H25FN4O3/c1-4-13(2)24-21(28)18-11-26-12-19(16-8-7-15(30-3)9-17(16)23)27(10-14-5-6-14)22(29)20(26)25-18/h7-9,11-14H,4-6,10H2,1-3H3,(H,24,28)
• InChIKey: LBKZHBOZSJJUQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-8-oxo-N-(sec-butyl)imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(sec-butyl)-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: 14.0527315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7603135
• LogD (pH = 7.4): 2.7603135
• Log P: 2.7603135
• 摩尔折射率: 111.2663 cm^3
• 极化性: 41.51818 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: 2.97
• LOG S: -4.74
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7