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

• ChemBase编号: 415712
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c12n(cc(n(c2=O)C)c2c(cc(cc2)OC)F)cc(n1)C(=O)NCC1CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1C)C(=O)NCC1CC1
• InChI: InChI=1S/C19H19FN4O3/c1-23-16(13-6-5-12(27-2)7-14(13)20)10-24-9-15(22-17(24)19(23)26)18(25)21-8-11-3-4-11/h5-7,9-11H,3-4,8H2,1-2H3,(H,21,25)
• InChIKey: YYFIFJMFPJMNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(cyclopropylmethyl)-6-(2-fluoro-4-methoxyphenyl)-7-methyl-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-(cyclopropylmethyl)-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: 13.94019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4644082
• LogD (pH = 7.4): 1.4644082
• Log P: 1.4644083
• 摩尔折射率: 97.5749 cm^3
• 极化性: 36.029552 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.23
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5