N-(3-aminopropyl)-6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 551679
• 分子式: C18H20FN5O3
• 平均质量: 373.3815032
• 单一同位素质量: 373.15501775
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCCCN
• Canonical SMILES: NCCCNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1F)OC
• InChI: InChI=1S/C18H20FN5O3/c1-23-15(12-5-4-11(27-2)8-13(12)19)10-24-9-14(22-16(24)18(23)26)17(25)21-7-3-6-20/h4-5,8-10H,3,6-7,20H2,1-2H3,(H,21,25)
• InChIKey: KDAUYQMICQQHKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-aminopropyl)-6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(3-aminopropyl)-6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(3-aminopropyl)-6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.943382
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.061728
• LogD (pH = 7.4): -2.3376331
• Log P: -0.05319312
• 摩尔折射率: 98.4481 cm^3
• 极化性: 36.44246 Å^3
• 极化表面积: 102.48 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: 2
• Log P: 0.31
• LOG S: -3.5
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6