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

• ChemBase编号: 744841
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1nc2n(c1)cc(n(c2=O)C)c1ccc(cc1F)OC
• InChI: InChI=1S/C19H21FN4O3/c1-4-5-8-21-18(25)15-10-24-11-16(23(2)19(26)17(24)22-15)13-7-6-12(27-3)9-14(13)20/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,25)
• InChIKey: IYCPICIBDXMTPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-butyl-6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-butyl-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: 13.944009
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.00773
• LogD (pH = 7.4): 2.0077298
• Log P: 2.00773
• 摩尔折射率: 99.5065 cm^3
• 极化性: 36.74146 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.85
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 6