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

• ChemBase编号: 408774
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: n1(c(cn2c(nc(c2)C(=O)NC)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: CNC(=O)c1cn2c(n1)c(=O)n(c(c2)c1ccc(cc1F)OC)CC1CC1
• InChI: InChI=1S/C19H19FN4O3/c1-21-18(25)15-9-23-10-16(13-6-5-12(27-2)7-14(13)20)24(8-11-3-4-11)19(26)17(23)22-15/h5-7,9-11H,3-4,8H2,1-2H3,(H,21,25)
• InChIKey: CGTKRTXDOVSONU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4644082
• LogD (pH = 7.4): 1.464408
• Log P: 1.4644083
• 摩尔折射率: 97.5749 cm^3
• 极化性: 36.029526 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