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

• ChemBase编号: 333533
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: n1(c(cn2c(nc(c2)C(=O)N)c1=O)c1c(cc(cc1)OC)F)CC1CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1cn2cc(nc2c(=O)n1CC1CC1)C(=O)N
• InChI: InChI=1S/C18H17FN4O3/c1-26-11-4-5-12(13(19)6-11)15-9-22-8-14(16(20)24)21-17(22)18(25)23(15)7-10-2-3-10/h4-6,8-10H,2-3,7H2,1H3,(H2,20,24)
• InChIKey: CKEYGYSYZUDDSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.47708
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2407322
• LogD (pH = 7.4): 1.2407324
• Log P: 1.2407322
• 摩尔折射率: 92.6782 cm^3
• 极化性: 34.203075 Å^3
• 极化表面积: 90.45 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: 1.44
• LOG S: -3.03
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 5