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

• ChemBase编号: 394751
• 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)NCCNC
• Canonical SMILES: CNCCNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1F)OC
• InChI: InChI=1S/C18H20FN5O3/c1-20-6-7-21-17(25)14-9-24-10-15(23(2)18(26)16(24)22-14)12-5-4-11(27-3)8-13(12)19/h4-5,8-10,20H,6-7H2,1-3H3,(H,21,25)
• InChIKey: JJESRTDIYPSLPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92653
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.863554
• LogD (pH = 7.4): -1.8259739
• Log P: 0.31942755
• 摩尔折射率: 98.3573 cm^3
• 极化性: 36.442455 Å^3
• 极化表面积: 88.49 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: 0.32
• LOG S: -3.51
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 6