7-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-N-(2-fluoroethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 318564
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(n(c(=O)c2n(c1)cc(n2)C(=O)NCCF)CC1CC1)c1c(oc(c1)C)C
• Canonical SMILES: FCCNC(=O)c1nc2n(c1)cc(n(c2=O)CC1CC1)c1cc(oc1C)C
• InChI: InChI=1S/C19H21FN4O3/c1-11-7-14(12(2)27-11)16-10-23-9-15(18(25)21-6-5-20)22-17(23)19(26)24(16)8-13-3-4-13/h7,9-10,13H,3-6,8H2,1-2H3,(H,21,25)
• InChIKey: IJCKSJPBUPRPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-N-(2-fluoroethyl)-8-oxo-7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 7-(cyclopropylmethyl)-6-(2,5-dimethylfuran-3-yl)-N-(2-fluoroethyl)-8-oxoimidazo[1,2-a]pyrazine-2-carboxamide
• 别名: 7-(cyclopropylmethyl)-6-(2,5-dimethyl-3-furyl)-N-(2-fluoroethyl)-8-oxo-7,8-dihydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.907574
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2197355
• LogD (pH = 7.4): 1.2197354
• Log P: 1.2197355
• 摩尔折射率: 98.3083 cm^3
• 极化性: 35.813236 Å^3
• 极化表面积: 80.37 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: 1.93
• LOG S: -3.56
• 极化表面积: 81.54 Å^2
• 可自由旋转的化学键: 6